<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-20T13:13:38.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.06565642"
                        xFract="0.13694041"
                        y3="0.6220112"
                        yFract="0.13868329"
                        z3="5.35618209"
                        zFract="0.248428"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35217798"
                        xFract="0.1387728"
                        y3="2.8449958"
                        yFract="0.63431877"
                        z3="5.53902955"
                        zFract="0.24962428"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65179571"
                        xFract="0.6368565"
                        y3="0.62254964"
                        yFract="0.13880334"
                        z3="5.51352376"
                        zFract="0.24838336"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93858868"
                        xFract="0.63880943"
                        y3="2.84492135"
                        yFract="0.63430217"
                        z3="5.69695573"
                        zFract="0.24960744"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22828463"
                        xFract="0.28764859"
                        y3="1.28885938"
                        yFract="0.28736341"
                        z3="7.59085851"
                        zFract="0.34932359"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51545981"
                        xFract="0.2912149"
                        y3="3.4973696"
                        yFract="0.77977169"
                        z3="7.76917023"
                        zFract="0.3503283"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81385871"
                        xFract="0.78758427"
                        y3="1.28823756"
                        yFract="0.28722477"
                        z3="7.74887889"
                        zFract="0.34931452"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10082926"
                        xFract="0.79102034"
                        y3="3.49756426"
                        yFract="0.77981509"
                        z3="7.926905"
                        zFract="0.35030499"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.37627567"
                        xFract="0.42544004"
                        y3="2.04652998"
                        yFract="0.45629325"
                        z3="9.92780512"
                        zFract="0.45493173"/>
                  <atom elementType="Cl"
                        id="a18"
                        x3="5.96223741"
                        xFract="0.9257098"
                        y3="2.04357492"
                        yFract="0.45563439"
                        z3="10.08594685"
                        zFract="0.45493116"/>
                  <atom elementType="Cl"
                        id="a19"
                        x3="7.34827467"
                        xFract="0.94751382"
                        y3="4.25996545"
                        yFract="0.94979966"
                        z3="9.40693425"
                        zFract="0.41521495"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" 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"/>
                  <bond atomRefs2="a16 a19" order="S"/>
               </bondArray>
               <formula concise="Cl3Cu16">
                  <atomArray count="3 16" elementType="Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1123.0950000000003</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.0656564"
                        xFract="0.13694041"
                        y3="0.62201119"
                        yFract="0.13868329"
                        z3="5.35618205"
                        zFract="0.248428"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35217798"
                        xFract="0.1387728"
                        y3="2.84499578"
                        yFract="0.63431877"
                        z3="5.53902944"
                        zFract="0.24962428"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65179571"
                        xFract="0.6368565"
                        y3="0.62254965"
                        yFract="0.13880334"
                        z3="5.5135237"
                        zFract="0.24838336"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93858866"
                        xFract="0.63880943"
                        y3="2.84492136"
                        yFract="0.63430217"
                        z3="5.69695564"
                        zFract="0.24960744"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22828461"
                        xFract="0.28764859"
                        y3="1.2888594"
                        yFract="0.28736341"
                        z3="7.59085855"
                        zFract="0.34932359"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51545982"
                        xFract="0.2912149"
                        y3="3.49736959"
                        yFract="0.77977169"
                        z3="7.76917023"
                        zFract="0.3503283"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81385871"
                        xFract="0.78758427"
                        y3="1.28823756"
                        yFract="0.28722477"
                        z3="7.74887894"
                        zFract="0.34931452"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10082925"
                        xFract="0.79102034"
                        y3="3.49756424"
                        yFract="0.77981509"
                        z3="7.92690489"
                        zFract="0.35030499"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.37627566"
                        xFract="0.42544004"
                        y3="2.04652999"
                        yFract="0.45629325"
                        z3="9.92780505"
                        zFract="0.45493173"/>
                  <atom elementType="Cl"
                        id="a18"
                        x3="5.96223743"
                        xFract="0.9257098"
                        y3="2.04357493"
                        yFract="0.45563439"
                        z3="10.08594684"
                        zFract="0.45493116"/>
                  <atom elementType="Cl"
                        id="a19"
                        x3="7.34827465"
                        xFract="0.94751382"
                        y3="4.25996543"
                        yFract="0.94979966"
                        z3="9.40693416"
                        zFract="0.41521495"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" 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"/>
                  <bond atomRefs2="a16 a19" order="S"/>
               </bondArray>
               <formula concise="Cl3Cu16">
                  <atomArray count="3 16" elementType="Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1123.0950000000003</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">197.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Cu 05Jan2001|PAW_PBE Cl 06Sep2000</array>
                  <array dictRef="cc:atomType" size="2">Cu Cl</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 35.453</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 3</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">7 7 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06566"
                           xFract="0.13694124"
                           y3="0.62201"
                           yFract="0.13868302"
                           z3="5.35618"
                           zFract="0.24842789"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35218"
                           xFract="0.13877272"
                           y3="2.8450"
                           yFract="0.63431971"
                           z3="5.53903"
                           zFract="0.24962429"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6518"
                           xFract="0.63685729"
                           y3="0.62255"
                           yFract="0.13880342"
                           z3="5.51352"
                           zFract="0.24838317"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93859"
                           xFract="0.63880984"
                           y3="2.84492"
                           yFract="0.63430187"
                           z3="5.69696"
                           zFract="0.24960764"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22828"
                           xFract="0.28764763"
                           y3="1.28886"
                           yFract="0.28736355"
                           z3="7.59086"
                           zFract="0.34932367"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51546"
                           xFract="0.29121489"
                           y3="3.49737"
                           yFract="0.77977178"
                           z3="7.76917"
                           zFract="0.35032829"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81386"
                           xFract="0.78758425"
                           y3="1.28824"
                           yFract="0.28722531"
                           z3="7.74888"
                           zFract="0.34931456"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10083"
                           xFract="0.79102096"
                           y3="3.49756"
                           yFract="0.77981414"
                           z3="7.9269"
                           zFract="0.35030476"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37628"
                           xFract="0.42544088"
                           y3="2.04653"
                           yFract="0.45629325"
                           z3="9.92781"
                           zFract="0.45493195"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96224"
                           xFract="0.92571085"
                           y3="2.04357"
                           yFract="0.45563329"
                           z3="10.08595"
                           zFract="0.45493131"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.34827"
                           xFract="0.94751241"
                           y3="4.25997"
                           yFract="0.94980067"
                           z3="9.40693"
                           zFract="0.41521476"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06645"
                           xFract="0.13718948"
                           y3="0.62115"
                           yFract="0.13849128"
                           z3="5.3578"
                           zFract="0.24850343"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35221"
                           xFract="0.13873965"
                           y3="2.84535"
                           yFract="0.63439774"
                           z3="5.53806"
                           zFract="0.24957788"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65078"
                           xFract="0.63676449"
                           y3="0.62161"
                           yFract="0.13859384"
                           z3="5.5152"
                           zFract="0.24846689"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93839"
                           xFract="0.63865344"
                           y3="2.84598"
                           yFract="0.63453821"
                           z3="5.70005"
                           zFract="0.24975214"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22854"
                           xFract="0.28793445"
                           y3="1.28673"
                           yFract="0.28688865"
                           z3="7.58883"
                           zFract="0.34923077"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53659"
                           xFract="0.29630616"
                           y3="3.48831"
                           yFract="0.77775177"
                           z3="7.74974"
                           zFract="0.34936633"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81438"
                           xFract="0.78506371"
                           y3="1.31184"
                           yFract="0.29248716"
                           z3="7.72799"
                           zFract="0.34828869"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08575"
                           xFract="0.78883301"
                           y3="3.49101"
                           yFract="0.77835376"
                           z3="7.91053"
                           zFract="0.34958737"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37801"
                           xFract="0.42654611"
                           y3="2.03959"
                           yFract="0.45474592"
                           z3="9.93984"
                           zFract="0.45550576"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96025"
                           xFract="0.92558046"
                           y3="2.04128"
                           yFract="0.45512272"
                           z3="10.09724"
                           zFract="0.45547319"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.34193"
                           xFract="0.94587466"
                           y3="4.26368"
                           yFract="0.95062785"
                           z3="9.43738"
                           zFract="0.41666256"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06883"
                           xFract="0.13793614"
                           y3="0.61857"
                           yFract="0.13791604"
                           z3="5.36266"
                           zFract="0.24873002"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3523"
                           xFract="0.1386371"
                           y3="2.84643"
                           yFract="0.63463854"
                           z3="5.53513"
                           zFract="0.24943767"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64775"
                           xFract="0.63649079"
                           y3="0.6188"
                           yFract="0.13796732"
                           z3="5.52023"
                           zFract="0.24871749"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93778"
                           xFract="0.63818456"
                           y3="2.84914"
                           yFract="0.63524276"
                           z3="5.70933"
                           zFract="0.25018617"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22932"
                           xFract="0.28879494"
                           y3="1.28034"
                           yFract="0.28546393"
                           z3="7.58273"
                           zFract="0.34895157"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59997"
                           xFract="0.31157914"
                           y3="3.46112"
                           yFract="0.7716895"
                           z3="7.69147"
                           zFract="0.34648145"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81593"
                           xFract="0.77749905"
                           y3="1.38265"
                           yFract="0.30827492"
                           z3="7.66532"
                           zFract="0.3452111"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04053"
                           xFract="0.78227526"
                           y3="3.47134"
                           yFract="0.77396814"
                           z3="7.86142"
                           zFract="0.34743519"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38321"
                           xFract="0.42986262"
                           y3="2.01878"
                           yFract="0.45010613"
                           z3="9.97593"
                           zFract="0.45722714"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.95428"
                           xFract="0.92518928"
                           y3="2.03441"
                           yFract="0.45359099"
                           z3="10.13111"
                           zFract="0.45709885"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32288"
                           xFract="0.94095451"
                           y3="4.27482"
                           yFract="0.95311162"
                           z3="9.52873"
                           zFract="0.42100604"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06865"
                           xFract="0.13788024"
                           y3="0.61876"
                           yFract="0.1379584"
                           z3="5.36231"
                           zFract="0.24871372"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35229"
                           xFract="0.13864406"
                           y3="2.84635"
                           yFract="0.6346207"
                           z3="5.53535"
                           zFract="0.24944821"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64797"
                           xFract="0.63651111"
                           y3="0.6190"
                           yFract="0.13801191"
                           z3="5.51986"
                           zFract="0.24869908"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93783"
                           xFract="0.63821977"
                           y3="2.84891"
                           yFract="0.63519148"
                           z3="5.70865"
                           zFract="0.25015435"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22926"
                           xFract="0.28873114"
                           y3="1.28081"
                           yFract="0.28556873"
                           z3="7.58318"
                           zFract="0.34897218"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59531"
                           xFract="0.3104561"
                           y3="3.46312"
                           yFract="0.77213542"
                           z3="7.69576"
                           zFract="0.34669383"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81581"
                           xFract="0.77805449"
                           y3="1.37744"
                           yFract="0.3071133"
                           z3="7.66993"
                           zFract="0.3454375"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04386"
                           xFract="0.78275801"
                           y3="3.47279"
                           yFract="0.77429143"
                           z3="7.86503"
                           zFract="0.34759337"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38283"
                           xFract="0.42961923"
                           y3="2.02031"
                           yFract="0.45044726"
                           z3="9.97327"
                           zFract="0.45710026"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.95472"
                           xFract="0.9252177"
                           y3="2.03492"
                           yFract="0.45370469"
                           z3="10.12862"
                           zFract="0.45697933"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32428"
                           xFract="0.94131624"
                           y3="4.2740"
                           yFract="0.9529288"
                           z3="9.52201"
                           zFract="0.42068652"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06976"
                           xFract="0.13820035"
                           y3="0.61781"
                           yFract="0.13774659"
                           z3="5.36329"
                           zFract="0.24875831"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35221"
                           xFract="0.13859527"
                           y3="2.84665"
                           yFract="0.63468759"
                           z3="5.53322"
                           zFract="0.24934751"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64664"
                           xFract="0.63638948"
                           y3="0.61778"
                           yFract="0.1377399"
                           z3="5.52097"
                           zFract="0.24875729"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93858"
                           xFract="0.63813153"
                           y3="2.85101"
                           yFract="0.63565969"
                           z3="5.7044"
                           zFract="0.24994829"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22925"
                           xFract="0.28893467"
                           y3="1.27896"
                           yFract="0.28515625"
                           z3="7.58234"
                           zFract="0.34893569"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5948"
                           xFract="0.30994324"
                           y3="3.46685"
                           yFract="0.77296706"
                           z3="7.68988"
                           zFract="0.34641183"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8167"
                           xFract="0.77820656"
                           y3="1.37762"
                           yFract="0.30715343"
                           z3="7.66226"
                           zFract="0.345073"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04476"
                           xFract="0.78264213"
                           y3="3.4754"
                           yFract="0.77487336"
                           z3="7.85924"
                           zFract="0.34731342"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38174"
                           xFract="0.43004378"
                           y3="2.01459"
                           yFract="0.44917193"
                           z3="9.98982"
                           zFract="0.45789328"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.95372"
                           xFract="0.92529536"
                           y3="2.03248"
                           yFract="0.45316067"
                           z3="10.14487"
                           zFract="0.45775247"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32434"
                           xFract="0.94097133"
                           y3="4.27721"
                           yFract="0.9536445"
                           z3="9.51402"
                           zFract="0.42030426"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0731"
                           xFract="0.13916148"
                           y3="0.61497"
                           yFract="0.13711339"
                           z3="5.36623"
                           zFract="0.24889204"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35197"
                           xFract="0.13844558"
                           y3="2.84758"
                           yFract="0.63489494"
                           z3="5.52682"
                           zFract="0.24904489"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64265"
                           xFract="0.63602347"
                           y3="0.61413"
                           yFract="0.1369261"
                           z3="5.52429"
                           zFract="0.24893144"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94083"
                           xFract="0.63786683"
                           y3="2.85731"
                           yFract="0.63706434"
                           z3="5.69165"
                           zFract="0.24933012"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22924"
                           xFract="0.28955024"
                           y3="1.2734"
                           yFract="0.2839166"
                           z3="7.5798"
                           zFract="0.34882525"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59329"
                           xFract="0.3084052"
                           y3="3.47807"
                           yFract="0.77546866"
                           z3="7.67223"
                           zFract="0.34556526"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81938"
                           xFract="0.77866693"
                           y3="1.37814"
                           yFract="0.30726937"
                           z3="7.63923"
                           zFract="0.34397854"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04745"
                           xFract="0.78229257"
                           y3="3.48323"
                           yFract="0.77661913"
                           z3="7.84188"
                           zFract="0.34647406"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37846"
                           xFract="0.43131438"
                           y3="1.99744"
                           yFract="0.44534817"
                           z3="10.03946"
                           zFract="0.46027189"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.95072"
                           xFract="0.92552613"
                           y3="2.02518"
                           yFract="0.45153307"
                           z3="10.19361"
                           zFract="0.46007139"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32453"
                           xFract="0.93994076"
                           y3="4.28682"
                           yFract="0.95578714"
                           z3="9.49006"
                           zFract="0.41915796"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07977"
                           xFract="0.14108182"
                           y3="0.60929"
                           yFract="0.13584698"
                           z3="5.37211"
                           zFract="0.24915952"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35149"
                           xFract="0.13814843"
                           y3="2.84942"
                           yFract="0.63530519"
                           z3="5.51403"
                           zFract="0.24844016"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63467"
                           xFract="0.63529257"
                           y3="0.60682"
                           yFract="0.13529627"
                           z3="5.53093"
                           zFract="0.24927974"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94533"
                           xFract="0.63733632"
                           y3="2.86992"
                           yFract="0.63987586"
                           z3="5.66615"
                           zFract="0.24809376"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22921"
                           xFract="0.29078057"
                           y3="1.26227"
                           yFract="0.28143506"
                           z3="7.57473"
                           zFract="0.34860487"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59026"
                           xFract="0.30532939"
                           y3="3.50049"
                           yFract="0.78046741"
                           z3="7.63695"
                           zFract="0.34387312"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82473"
                           xFract="0.77958463"
                           y3="1.37919"
                           yFract="0.30750348"
                           z3="7.59317"
                           zFract="0.34178964"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05283"
                           xFract="0.78159345"
                           y3="3.49889"
                           yFract="0.78011068"
                           z3="7.80714"
                           zFract="0.34479441"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3719"
                           xFract="0.43385779"
                           y3="1.96312"
                           yFract="0.4376962"
                           z3="10.13873"
                           zFract="0.46502868"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.94472"
                           xFract="0.92598878"
                           y3="2.01057"
                           yFract="0.44827563"
                           z3="10.29109"
                           zFract="0.46470924"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32491"
                           xFract="0.93787739"
                           y3="4.30606"
                           yFract="0.96007688"
                           z3="9.44212"
                           zFract="0.41686438"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0931"
                           xFract="0.14492056"
                           y3="0.59793"
                           yFract="0.13331416"
                           z3="5.38388"
                           zFract="0.24969497"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35052"
                           xFract="0.13755219"
                           y3="2.8531"
                           yFract="0.63612568"
                           z3="5.48845"
                           zFract="0.24723072"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61872"
                           xFract="0.63383381"
                           y3="0.59219"
                           yFract="0.13203437"
                           z3="5.54422"
                           zFract="0.24997682"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95434"
                           xFract="0.63627833"
                           y3="2.89513"
                           yFract="0.64549666"
                           z3="5.61515"
                           zFract="0.24562103"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22914"
                           xFract="0.29323928"
                           y3="1.24001"
                           yFract="0.27647198"
                           z3="7.5646"
                           zFract="0.34816463"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58421"
                           xFract="0.2991775"
                           y3="3.54535"
                           yFract="0.79046937"
                           z3="7.56638"
                           zFract="0.34048831"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83543"
                           xFract="0.78142002"
                           y3="1.38129"
                           yFract="0.30797169"
                           z3="7.50104"
                           zFract="0.33741137"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06359"
                           xFract="0.7801952"
                           y3="3.53021"
                           yFract="0.78709377"
                           z3="7.73768"
                           zFract="0.34143604"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35878"
                           xFract="0.43894352"
                           y3="1.89449"
                           yFract="0.4223945"
                           z3="10.33729"
                           zFract="0.47454318"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.93272"
                           xFract="0.92691295"
                           y3="1.98136"
                           yFract="0.44176299"
                           z3="10.48606"
                           zFract="0.47398541"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32566"
                           xFract="0.93374982"
                           y3="4.34453"
                           yFract="0.96865413"
                           z3="9.34626"
                           zFract="0.41227821"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09544"
                           xFract="0.14486651"
                           y3="0.60249"
                           yFract="0.13433085"
                           z3="5.36998"
                           zFract="0.24902523"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35178"
                           xFract="0.13815785"
                           y3="2.84984"
                           yFract="0.63539883"
                           z3="5.48174"
                           zFract="0.24691616"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61809"
                           xFract="0.63319669"
                           y3="0.59683"
                           yFract="0.1330689"
                           z3="5.53181"
                           zFract="0.24938576"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95432"
                           xFract="0.63645328"
                           y3="2.89352"
                           yFract="0.6451377"
                           z3="5.60388"
                           zFract="0.2450924"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22994"
                           xFract="0.29263317"
                           y3="1.24686"
                           yFract="0.27799925"
                           z3="7.56574"
                           zFract="0.34820463"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58575"
                           xFract="0.29999389"
                           y3="3.54068"
                           yFract="0.78942815"
                           z3="7.55673"
                           zFract="0.34003667"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83616"
                           xFract="0.77994408"
                           y3="1.39585"
                           yFract="0.31121798"
                           z3="7.48579"
                           zFract="0.33666591"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06272"
                           xFract="0.78055788"
                           y3="3.52543"
                           yFract="0.78602802"
                           z3="7.72753"
                           zFract="0.34096797"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34744"
                           xFract="0.43723984"
                           y3="1.89009"
                           yFract="0.42141347"
                           z3="10.38401"
                           zFract="0.47678608"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.93442"
                           xFract="0.92740265"
                           y3="1.97991"
                           yFract="0.44143969"
                           z3="10.53311"
                           zFract="0.47620131"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32885"
                           xFract="0.93555935"
                           y3="4.33379"
                           yFract="0.96625954"
                           z3="9.33939"
                           zFract="0.41196302"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.10246"
                           xFract="0.14470435"
                           y3="0.61617"
                           yFract="0.13738094"
                           z3="5.32827"
                           zFract="0.24701551"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35555"
                           xFract="0.139974"
                           y3="2.84005"
                           yFract="0.63321606"
                           z3="5.46162"
                           zFract="0.24597298"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61622"
                           xFract="0.6312914"
                           y3="0.61073"
                           yFract="0.13616804"
                           z3="5.49459"
                           zFract="0.24761304"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95425"
                           xFract="0.63697506"
                           y3="2.8887"
                           yFract="0.64406304"
                           z3="5.57004"
                           zFract="0.24350511"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23231"
                           xFract="0.29080903"
                           y3="1.26741"
                           yFract="0.28258107"
                           z3="7.56918"
                           zFract="0.34832566"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59038"
                           xFract="0.30244276"
                           y3="3.52669"
                           yFract="0.78630895"
                           z3="7.52778"
                           zFract="0.3386817"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83836"
                           xFract="0.77551821"
                           y3="1.43953"
                           yFract="0.32095685"
                           z3="7.44002"
                           zFract="0.33442858"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06009"
                           xFract="0.78164428"
                           y3="3.51107"
                           yFract="0.78282632"
                           z3="7.69707"
                           zFract="0.33956336"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.31342"
                           xFract="0.43212992"
                           y3="1.87688"
                           yFract="0.41846818"
                           z3="10.52417"
                           zFract="0.48351479"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.93954"
                           xFract="0.92887451"
                           y3="1.97557"
                           yFract="0.44047205"
                           z3="10.67427"
                           zFract="0.48284942"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.33842"
                           xFract="0.94099015"
                           y3="4.30155"
                           yFract="0.95907133"
                           z3="9.31878"
                           zFract="0.4110175"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.11649"
                           xFract="0.14437809"
                           y3="0.64353"
                           yFract="0.14348111"
                           z3="5.24486"
                           zFract="0.24299659"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36309"
                           xFract="0.14360408"
                           y3="2.82049"
                           yFract="0.62885497"
                           z3="5.42137"
                           zFract="0.24408612"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61249"
                           xFract="0.62748164"
                           y3="0.63854"
                           yFract="0.14236854"
                           z3="5.42016"
                           zFract="0.24406801"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9541"
                           xFract="0.63801781"
                           y3="2.87905"
                           yFract="0.64191148"
                           z3="5.50238"
                           zFract="0.24033152"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23706"
                           xFract="0.28716379"
                           y3="1.3085"
                           yFract="0.29174247"
                           z3="7.57607"
                           zFract="0.34856819"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59963"
                           xFract="0.30733858"
                           y3="3.49871"
                           yFract="0.78007054"
                           z3="7.46988"
                           zFract="0.33597178"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84275"
                           xFract="0.76666452"
                           y3="1.52689"
                           yFract="0.34043459"
                           z3="7.34849"
                           zFract="0.32995441"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05485"
                           xFract="0.78381872"
                           y3="3.48237"
                           yFract="0.77642739"
                           z3="7.63617"
                           zFract="0.336755"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.24538"
                           xFract="0.42191007"
                           y3="1.85046"
                           yFract="0.41257759"
                           z3="10.80451"
                           zFract="0.49697317"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.94977"
                           xFract="0.93181517"
                           y3="1.9669"
                           yFract="0.43853899"
                           z3="10.95659"
                           zFract="0.49614566"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.35756"
                           xFract="0.95185176"
                           y3="4.23707"
                           yFract="0.9446949"
                           z3="9.27757"
                           zFract="0.40912692"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.10707"
                           xFract="0.14459604"
                           y3="0.62517"
                           yFract="0.13938757"
                           z3="5.30085"
                           zFract="0.24569434"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35803"
                           xFract="0.14116759"
                           y3="2.83362"
                           yFract="0.63178243"
                           z3="5.44838"
                           zFract="0.2453523"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61499"
                           xFract="0.63003849"
                           y3="0.61987"
                           yFract="0.13820589"
                           z3="5.47012"
                           zFract="0.24644757"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9542"
                           xFract="0.63731858"
                           y3="2.88552"
                           yFract="0.64335402"
                           z3="5.5478"
                           zFract="0.24246196"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23387"
                           xFract="0.28961017"
                           y3="1.28092"
                           yFract="0.28559325"
                           z3="7.57145"
                           zFract="0.34840563"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59342"
                           xFract="0.30405226"
                           y3="3.51749"
                           yFract="0.78425772"
                           z3="7.50875"
                           zFract="0.33779103"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8398"
                           xFract="0.77260689"
                           y3="1.46825"
                           yFract="0.32736025"
                           z3="7.40993"
                           zFract="0.33295772"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05837"
                           xFract="0.78235907"
                           y3="3.50164"
                           yFract="0.78072382"
                           z3="7.67705"
                           zFract="0.33864014"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.29105"
                           xFract="0.42877028"
                           y3="1.86819"
                           yFract="0.41653066"
                           z3="10.61634"
                           zFract="0.48793963"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9429"
                           xFract="0.92984062"
                           y3="1.97272"
                           yFract="0.43983662"
                           z3="10.76709"
                           zFract="0.48722091"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.34471"
                           xFract="0.94456071"
                           y3="4.28035"
                           yFract="0.95434459"
                           z3="9.30523"
                           zFract="0.41039588"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.10422"
                           xFract="0.14348974"
                           y3="0.63017"
                           yFract="0.14050237"
                           z3="5.28247"
                           zFract="0.2448276"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35939"
                           xFract="0.14153491"
                           y3="2.83268"
                           yFract="0.63157285"
                           z3="5.44489"
                           zFract="0.2451854"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62031"
                           xFract="0.63041507"
                           y3="0.62574"
                           yFract="0.13951466"
                           z3="5.45104"
                           zFract="0.2455228"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95253"
                           xFract="0.63679025"
                           y3="2.88737"
                           yFract="0.6437665"
                           z3="5.53769"
                           zFract="0.241987"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23545"
                           xFract="0.2887417"
                           y3="1.29149"
                           yFract="0.28794993"
                           z3="7.5662"
                           zFract="0.34813588"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59516"
                           xFract="0.30466186"
                           y3="3.51503"
                           yFract="0.78370924"
                           z3="7.50253"
                           zFract="0.33749685"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83682"
                           xFract="0.7746685"
                           y3="1.4445"
                           yFract="0.32206496"
                           z3="7.43168"
                           zFract="0.33403149"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06211"
                           xFract="0.7827145"
                           y3="3.50495"
                           yFract="0.78146181"
                           z3="7.67485"
                           zFract="0.33852009"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.27563"
                           xFract="0.42598017"
                           y3="1.86647"
                           yFract="0.41614717"
                           z3="10.66558"
                           zFract="0.49030865"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.94463"
                           xFract="0.93052604"
                           y3="1.96956"
                           yFract="0.43913206"
                           z3="10.81841"
                           zFract="0.48964092"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.34618"
                           xFract="0.94455614"
                           y3="4.28295"
                           yFract="0.95492428"
                           z3="9.31811"
                           zFract="0.41099458"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09856"
                           xFract="0.14129376"
                           y3="0.64009"
                           yFract="0.14271413"
                           z3="5.24604"
                           zFract="0.24310971"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36209"
                           xFract="0.14226459"
                           y3="2.83081"
                           yFract="0.63115591"
                           z3="5.43797"
                           zFract="0.24485445"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63085"
                           xFract="0.63116221"
                           y3="0.63736"
                           yFract="0.14210545"
                           z3="5.41322"
                           zFract="0.24368978"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94924"
                           xFract="0.6357466"
                           y3="2.89104"
                           yFract="0.64458476"
                           z3="5.51764"
                           zFract="0.24104502"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23858"
                           xFract="0.28702007"
                           y3="1.31244"
                           yFract="0.29262093"
                           z3="7.5558"
                           zFract="0.34760151"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59861"
                           xFract="0.30587083"
                           y3="3.51015"
                           yFract="0.7826212"
                           z3="7.4902"
                           zFract="0.33691369"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83092"
                           xFract="0.77875778"
                           y3="1.39741"
                           yFract="0.3115658"
                           z3="7.47478"
                           zFract="0.33615931"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06952"
                           xFract="0.7834185"
                           y3="3.51151"
                           yFract="0.78292443"
                           z3="7.6705"
                           zFract="0.33828265"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.24508"
                           xFract="0.42045269"
                           y3="1.86306"
                           yFract="0.41538688"
                           z3="10.76319"
                           zFract="0.49500477"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.94806"
                           xFract="0.93188552"
                           y3="1.96329"
                           yFract="0.43773411"
                           z3="10.92015"
                           zFract="0.49443849"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.34908"
                           xFract="0.94454594"
                           y3="4.28809"
                           yFract="0.95607029"
                           z3="9.34364"
                           zFract="0.41218136"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08877"
                           xFract="0.13927001"
                           y3="0.64127"
                           yFract="0.14297722"
                           z3="5.25629"
                           zFract="0.24361927"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35945"
                           xFract="0.14110782"
                           y3="2.83663"
                           yFract="0.63245354"
                           z3="5.44165"
                           zFract="0.24502586"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63911"
                           xFract="0.63275911"
                           y3="0.63736"
                           yFract="0.14210545"
                           z3="5.42089"
                           zFract="0.24402759"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94911"
                           xFract="0.63651445"
                           y3="2.8839"
                           yFract="0.64299283"
                           z3="5.54931"
                           zFract="0.24255055"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23881"
                           xFract="0.28668359"
                           y3="1.31587"
                           yFract="0.29338568"
                           z3="7.53855"
                           zFract="0.34678178"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60099"
                           xFract="0.30580674"
                           y3="3.51487"
                           yFract="0.78367357"
                           z3="7.49391"
                           zFract="0.33707387"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83149"
                           xFract="0.78059944"
                           y3="1.38182"
                           yFract="0.30808986"
                           z3="7.4911"
                           zFract="0.33695318"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06926"
                           xFract="0.78275073"
                           y3="3.51707"
                           yFract="0.78416408"
                           z3="7.67261"
                           zFract="0.3383736"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.23226"
                           xFract="0.41785982"
                           y3="1.86409"
                           yFract="0.41561653"
                           z3="10.80029"
                           zFract="0.49678929"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.94735"
                           xFract="0.93219583"
                           y3="1.95926"
                           yFract="0.43683558"
                           z3="10.9615"
                           zFract="0.49639691"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.35065"
                           xFract="0.94540589"
                           y3="4.28308"
                           yFract="0.95495327"
                           z3="9.38218"
                           zFract="0.41400234"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06701"
                           xFract="0.13477108"
                           y3="0.6439"
                           yFract="0.14356361"
                           z3="5.27907"
                           zFract="0.24475173"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35358"
                           xFract="0.13853694"
                           y3="2.84956"
                           yFract="0.6353364"
                           z3="5.44985"
                           zFract="0.24540783"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65747"
                           xFract="0.63630752"
                           y3="0.63737"
                           yFract="0.14210768"
                           z3="5.43794"
                           zFract="0.24477849"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94883"
                           xFract="0.63822399"
                           y3="2.86802"
                           yFract="0.63945223"
                           z3="5.61972"
                           zFract="0.24589768"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23932"
                           xFract="0.28593367"
                           y3="1.32351"
                           yFract="0.29508909"
                           z3="7.50021"
                           zFract="0.34495984"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60627"
                           xFract="0.30566247"
                           y3="3.52536"
                           yFract="0.78601241"
                           z3="7.50216"
                           zFract="0.3374301"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83275"
                           xFract="0.78469134"
                           y3="1.34717"
                           yFract="0.30036432"
                           z3="7.52737"
                           zFract="0.33871753"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06867"
                           xFract="0.78126394"
                           y3="3.52943"
                           yFract="0.78691986"
                           z3="7.6773"
                           zFract="0.33857579"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.20375"
                           xFract="0.41209256"
                           y3="1.86639"
                           yFract="0.41612933"
                           z3="10.88276"
                           zFract="0.50075614"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.94578"
                           xFract="0.93288742"
                           y3="1.9503"
                           yFract="0.43483786"
                           z3="11.05342"
                           zFract="0.50075039"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.35413"
                           xFract="0.94731702"
                           y3="4.27193"
                           yFract="0.95246727"
                           z3="9.46785"
                           zFract="0.41805023"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06549"
                           xFract="0.13468935"
                           y3="0.64199"
                           yFract="0.14313775"
                           z3="5.28975"
                           zFract="0.24526287"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35301"
                           xFract="0.13790586"
                           y3="2.85425"
                           yFract="0.63638208"
                           z3="5.45154"
                           zFract="0.24548133"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65754"
                           xFract="0.63643656"
                           y3="0.63633"
                           yFract="0.1418758"
                           z3="5.44777"
                           zFract="0.24524351"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94914"
                           xFract="0.63881369"
                           y3="2.86325"
                           yFract="0.63838872"
                           z3="5.63415"
                           zFract="0.24658512"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23991"
                           xFract="0.28588781"
                           y3="1.32495"
                           yFract="0.29541016"
                           z3="7.48329"
                           zFract="0.34415796"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59481"
                           xFract="0.30266616"
                           y3="3.53239"
                           yFract="0.78757982"
                           z3="7.52944"
                           zFract="0.33873766"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83238"
                           xFract="0.78581706"
                           y3="1.33639"
                           yFract="0.29796081"
                           z3="7.55655"
                           zFract="0.34011243"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07797"
                           xFract="0.78225003"
                           y3="3.53674"
                           yFract="0.78854969"
                           z3="7.70264"
                           zFract="0.33973152"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.19281"
                           xFract="0.40998309"
                           y3="1.86634"
                           yFract="0.41611819"
                           z3="10.91964"
                           zFract="0.50252667"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.94334"
                           xFract="0.93287217"
                           y3="1.94619"
                           yFract="0.4339215"
                           z3="11.09492"
                           zFract="0.502721"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.35616"
                           xFract="0.94883787"
                           y3="4.26177"
                           yFract="0.950202"
                           z3="9.48927"
                           zFract="0.41907128"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06107"
                           xFract="0.13445012"
                           y3="0.63645"
                           yFract="0.14190256"
                           z3="5.32071"
                           zFract="0.24674463"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35136"
                           xFract="0.1360742"
                           y3="2.86787"
                           yFract="0.63941879"
                           z3="5.45642"
                           zFract="0.24569343"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65774"
                           xFract="0.63681063"
                           y3="0.63331"
                           yFract="0.14120247"
                           z3="5.47627"
                           zFract="0.24659174"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95001"
                           xFract="0.64051898"
                           y3="2.84941"
                           yFract="0.63530296"
                           z3="5.67601"
                           zFract="0.2485794"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24161"
                           xFract="0.28575445"
                           y3="1.32911"
                           yFract="0.29633767"
                           z3="7.43424"
                           zFract="0.34183342"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56157"
                           xFract="0.29397534"
                           y3="3.55278"
                           yFract="0.79212596"
                           z3="7.60855"
                           zFract="0.34252953"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83129"
                           xFract="0.7890748"
                           y3="1.30516"
                           yFract="0.29099779"
                           z3="7.64114"
                           zFract="0.34415611"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10494"
                           xFract="0.78511182"
                           y3="3.55792"
                           yFract="0.79327197"
                           z3="7.7761"
                           zFract="0.34308193"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.16111"
                           xFract="0.40387011"
                           y3="1.8662"
                           yFract="0.41608697"
                           z3="11.02658"
                           zFract="0.50766055"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.93627"
                           xFract="0.9328303"
                           y3="1.93426"
                           yFract="0.43126159"
                           z3="11.21525"
                           zFract="0.50843484"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.36204"
                           xFract="0.95324431"
                           y3="4.23233"
                           yFract="0.94363807"
                           z3="9.55136"
                           zFract="0.422031"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06405"
                           xFract="0.13572371"
                           y3="0.63017"
                           yFract="0.14050237"
                           z3="5.32812"
                           zFract="0.24709589"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35372"
                           xFract="0.13582854"
                           y3="2.87419"
                           yFract="0.64082789"
                           z3="5.46028"
                           zFract="0.24585806"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65449"
                           xFract="0.63650439"
                           y3="0.63041"
                           yFract="0.14055588"
                           z3="5.48508"
                           zFract="0.24702135"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94763"
                           xFract="0.64006552"
                           y3="2.84935"
                           yFract="0.63528958"
                           z3="5.69373"
                           zFract="0.24942186"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24364"
                           xFract="0.28598698"
                           y3="1.33055"
                           yFract="0.29665873"
                           z3="7.41922"
                           zFract="0.34111697"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56456"
                           xFract="0.29523865"
                           y3="3.54661"
                           yFract="0.7907503"
                           z3="7.63935"
                           zFract="0.34398341"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82919"
                           xFract="0.78693513"
                           y3="1.32077"
                           yFract="0.29447819"
                           z3="7.67309"
                           zFract="0.34564253"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10254"
                           xFract="0.78496547"
                           y3="3.55506"
                           yFract="0.79263431"
                           z3="7.80815"
                           zFract="0.34460478"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.14257"
                           xFract="0.4007778"
                           y3="1.86177"
                           yFract="0.41509926"
                           z3="11.07644"
                           zFract="0.51007232"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.93747"
                           xFract="0.93368314"
                           y3="1.92867"
                           yFract="0.43001525"
                           z3="11.27139"
                           zFract="0.51108769"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.35889"
                           xFract="0.95399029"
                           y3="4.22013"
                           yFract="0.94091797"
                           z3="9.59441"
                           zFract="0.42409025"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07041"
                           xFract="0.13844707"
                           y3="0.61672"
                           yFract="0.13750357"
                           z3="5.3440"
                           zFract="0.24784874"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35877"
                           xFract="0.13530107"
                           y3="2.88773"
                           yFract="0.64384676"
                           z3="5.46856"
                           zFract="0.24621128"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64752"
                           xFract="0.6358477"
                           y3="0.62419"
                           yFract="0.13916907"
                           z3="5.50396"
                           zFract="0.24794203"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94253"
                           xFract="0.63909509"
                           y3="2.84921"
                           yFract="0.63525837"
                           z3="5.73168"
                           zFract="0.25122614"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24799"
                           xFract="0.28648367"
                           y3="1.33365"
                           yFract="0.2973499"
                           z3="7.38703"
                           zFract="0.33958149"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57097"
                           xFract="0.29794613"
                           y3="3.53339"
                           yFract="0.78780278"
                           z3="7.70533"
                           zFract="0.34709793"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82471"
                           xFract="0.78235509"
                           y3="1.35421"
                           yFract="0.30193395"
                           z3="7.74153"
                           zFract="0.34882653"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09742"
                           xFract="0.78465755"
                           y3="3.54892"
                           yFract="0.79126534"
                           z3="7.87682"
                           zFract="0.34786757"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.10286"
                           xFract="0.39415468"
                           y3="1.85228"
                           yFract="0.41298338"
                           z3="11.18328"
                           zFract="0.51524022"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.94005"
                           xFract="0.93551245"
                           y3="1.91669"
                           yFract="0.4273442"
                           z3="11.39166"
                           zFract="0.51677093"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.35213"
                           xFract="0.95558655"
                           y3="4.19399"
                           yFract="0.93508981"
                           z3="9.68665"
                           zFract="0.42850249"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0656"
                           xFract="0.13797917"
                           y3="0.61256"
                           yFract="0.13657606"
                           z3="5.34253"
                           zFract="0.24780026"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3595"
                           xFract="0.13488356"
                           y3="2.89276"
                           yFract="0.64496825"
                           z3="5.47626"
                           zFract="0.24656382"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65479"
                           xFract="0.63779407"
                           y3="0.61932"
                           yFract="0.13808326"
                           z3="5.50406"
                           zFract="0.2479339"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94212"
                           xFract="0.63869153"
                           y3="2.85213"
                           yFract="0.63590941"
                           z3="5.74321"
                           zFract="0.25176608"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24799"
                           xFract="0.28655586"
                           y3="1.3330"
                           yFract="0.29720498"
                           z3="7.39943"
                           zFract="0.34016723"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57767"
                           xFract="0.29977342"
                           y3="3.5286"
                           yFract="0.7867348"
                           z3="7.7217"
                           zFract="0.34785843"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82474"
                           xFract="0.78150571"
                           y3="1.36191"
                           yFract="0.30365074"
                           z3="7.7624"
                           zFract="0.3497976"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09118"
                           xFract="0.78399205"
                           y3="3.54405"
                           yFract="0.79017953"
                           z3="7.89379"
                           zFract="0.34869384"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.06768"
                           xFract="0.38883382"
                           y3="1.83895"
                           yFract="0.41001133"
                           z3="11.23206"
                           zFract="0.51766395"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96116"
                           xFract="0.94030665"
                           y3="1.91027"
                           yFract="0.4259128"
                           z3="11.44648"
                           zFract="0.51930548"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.34697"
                           xFract="0.95356498"
                           y3="4.20321"
                           yFract="0.93714549"
                           z3="9.70277"
                           zFract="0.42926204"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05118"
                           xFract="0.1365752"
                           y3="0.6001"
                           yFract="0.13379798"
                           z3="5.33814"
                           zFract="0.24765569"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36171"
                           xFract="0.13363489"
                           y3="2.90785"
                           yFract="0.64833271"
                           z3="5.49934"
                           zFract="0.24762046"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67661"
                           xFract="0.64363735"
                           y3="0.60469"
                           yFract="0.13482136"
                           z3="5.50435"
                           zFract="0.24790905"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9409"
                           xFract="0.63748387"
                           y3="2.86088"
                           yFract="0.6378603"
                           z3="5.77779"
                           zFract="0.25338542"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24798"
                           xFract="0.2867716"
                           y3="1.33104"
                           yFract="0.29676798"
                           z3="7.43663"
                           zFract="0.3419245"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59776"
                           xFract="0.30525003"
                           y3="3.51426"
                           yFract="0.78353756"
                           z3="7.77082"
                           zFract="0.3501404"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82484"
                           xFract="0.77895729"
                           y3="1.38503"
                           yFract="0.30880556"
                           z3="7.82498"
                           zFract="0.35270932"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07248"
                           xFract="0.78199719"
                           y3="3.52946"
                           yFract="0.78692655"
                           z3="7.94468"
                           zFract="0.35117161"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.96213"
                           xFract="0.37287043"
                           y3="1.79895"
                           yFract="0.40109295"
                           z3="11.37839"
                           zFract="0.52493472"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.02448"
                           xFract="0.95468841"
                           y3="1.8910"
                           yFract="0.42161637"
                           z3="11.61093"
                           zFract="0.52690871"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.33149"
                           xFract="0.94750248"
                           y3="4.23085"
                           yFract="0.94330809"
                           z3="9.75113"
                           zFract="0.4315407"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02232"
                           xFract="0.13376451"
                           y3="0.57517"
                           yFract="0.1282396"
                           z3="5.32935"
                           zFract="0.24736616"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36612"
                           xFract="0.13113561"
                           y3="2.93803"
                           yFract="0.65506163"
                           z3="5.54552"
                           zFract="0.24973469"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.72023"
                           xFract="0.65531894"
                           y3="0.57544"
                           yFract="0.1282998"
                           z3="5.50493"
                           zFract="0.24785938"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93844"
                           xFract="0.63506358"
                           y3="2.87839"
                           yFract="0.64176432"
                           z3="5.84696"
                           zFract="0.25662461"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24795"
                           xFract="0.28720006"
                           y3="1.32713"
                           yFract="0.29589621"
                           z3="7.51103"
                           zFract="0.34543905"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63795"
                           xFract="0.3162063"
                           y3="3.48557"
                           yFract="0.77714086"
                           z3="7.86907"
                           zFract="0.35470479"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82504"
                           xFract="0.77386044"
                           y3="1.43127"
                           yFract="0.31911521"
                           z3="7.95014"
                           zFract="0.35853276"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03507"
                           xFract="0.77800444"
                           y3="3.50029"
                           yFract="0.78042282"
                           z3="8.04648"
                           zFract="0.3561281"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.75103"
                           xFract="0.34094142"
                           y3="1.71897"
                           yFract="0.38326065"
                           z3="11.67106"
                           zFract="0.5394767"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.15113"
                           xFract="0.98345277"
                           y3="1.85247"
                           yFract="0.41302574"
                           z3="11.93983"
                           zFract="0.54211511"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.30053"
                           xFract="0.93537527"
                           y3="4.28615"
                           yFract="0.95563775"
                           z3="9.84784"
                           zFract="0.43609751"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04997"
                           xFract="0.13645789"
                           y3="0.59905"
                           yFract="0.13356387"
                           z3="5.33777"
                           zFract="0.24764349"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36189"
                           xFract="0.13352864"
                           y3="2.90912"
                           yFract="0.64861587"
                           z3="5.50128"
                           zFract="0.24770929"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67843"
                           xFract="0.64412471"
                           y3="0.60347"
                           yFract="0.13454935"
                           z3="5.50438"
                           zFract="0.24790725"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94079"
                           xFract="0.63738042"
                           y3="2.86162"
                           yFract="0.63802529"
                           z3="5.78069"
                           zFract="0.25352124"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24798"
                           xFract="0.28678937"
                           y3="1.33088"
                           yFract="0.29673231"
                           z3="7.43975"
                           zFract="0.34207188"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59944"
                           xFract="0.3057081"
                           y3="3.51306"
                           yFract="0.78327001"
                           z3="7.77494"
                           zFract="0.35033181"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82485"
                           xFract="0.77874376"
                           y3="1.38697"
                           yFract="0.3092381"
                           z3="7.83022"
                           zFract="0.35295311"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07091"
                           xFract="0.78182916"
                           y3="3.52824"
                           yFract="0.78665454"
                           z3="7.94895"
                           zFract="0.3513795"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.95329"
                           xFract="0.37153346"
                           y3="1.7956"
                           yFract="0.40034603"
                           z3="11.39065"
                           zFract="0.52554388"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.02979"
                           xFract="0.9558938"
                           y3="1.88939"
                           yFract="0.4212574"
                           z3="11.62471"
                           zFract="0.52754579"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.3302"
                           xFract="0.94699542"
                           y3="4.23317"
                           yFract="0.94382536"
                           z3="9.75518"
                           zFract="0.4317315"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04683"
                           xFract="0.13615182"
                           y3="0.59634"
                           yFract="0.13295965"
                           z3="5.33681"
                           zFract="0.24761181"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36237"
                           xFract="0.13325715"
                           y3="2.9124"
                           yFract="0.64934717"
                           z3="5.5063"
                           zFract="0.24793911"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68318"
                           xFract="0.6453962"
                           y3="0.60029"
                           yFract="0.13384034"
                           z3="5.50444"
                           zFract="0.24790168"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94053"
                           xFract="0.63711914"
                           y3="2.86352"
                           yFract="0.63844892"
                           z3="5.78822"
                           zFract="0.25387385"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24797"
                           xFract="0.2868352"
                           y3="1.33045"
                           yFract="0.29663643"
                           z3="7.44784"
                           zFract="0.34245406"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60382"
                           xFract="0.3069014"
                           y3="3.50994"
                           yFract="0.78257438"
                           z3="7.78563"
                           zFract="0.35082841"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82487"
                           xFract="0.77818898"
                           y3="1.3920"
                           yFract="0.31035959"
                           z3="7.84383"
                           zFract="0.35358636"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06684"
                           xFract="0.78139438"
                           y3="3.52507"
                           yFract="0.78594776"
                           z3="7.96002"
                           zFract="0.35191849"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.93032"
                           xFract="0.36805893"
                           y3="1.7869"
                           yFract="0.39840629"
                           z3="11.42249"
                           zFract="0.52712593"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.04357"
                           xFract="0.95902434"
                           y3="1.88519"
                           yFract="0.42032097"
                           z3="11.66049"
                           zFract="0.52920006"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32683"
                           xFract="0.94567531"
                           y3="4.23919"
                           yFract="0.94516758"
                           z3="9.7657"
                           zFract="0.43222718"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 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="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04832"
                           xFract="0.13598008"
                           y3="0.60048"
                           yFract="0.13388271"
                           z3="5.34266"
                           zFract="0.24787642"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36208"
                           xFract="0.13399407"
                           y3="2.90526"
                           yFract="0.64775524"
                           z3="5.5163"
                           zFract="0.24842337"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68329"
                           xFract="0.64515092"
                           y3="0.60269"
                           yFract="0.13437545"
                           z3="5.51009"
                           zFract="0.24816375"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94213"
                           xFract="0.637464"
                           y3="2.8632"
                           yFract="0.63837757"
                           z3="5.79467"
                           zFract="0.25417388"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24861"
                           xFract="0.28729545"
                           y3="1.32742"
                           yFract="0.29596087"
                           z3="7.45463"
                           zFract="0.34277742"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59836"
                           xFract="0.3052583"
                           y3="3.51523"
                           yFract="0.78375383"
                           z3="7.79347"
                           zFract="0.35120499"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82698"
                           xFract="0.77916444"
                           y3="1.38689"
                           yFract="0.30922027"
                           z3="7.84857"
                           zFract="0.35381229"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06989"
                           xFract="0.78178523"
                           y3="3.52686"
                           yFract="0.78634685"
                           z3="7.96637"
                           zFract="0.3522061"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.89665"
                           xFract="0.36346425"
                           y3="1.76966"
                           yFract="0.39456246"
                           z3="11.47448"
                           zFract="0.52970319"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.06286"
                           xFract="0.96335228"
                           y3="1.8798"
                           yFract="0.41911922"
                           z3="11.72064"
                           zFract="0.53198945"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32242"
                           xFract="0.94360993"
                           y3="4.25011"
                           yFract="0.94760229"
                           z3="9.78239"
                           zFract="0.4330086"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04952"
                           xFract="0.13584224"
                           y3="0.60381"
                           yFract="0.13462516"
                           z3="5.34737"
                           zFract="0.24808947"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36183"
                           xFract="0.13458546"
                           y3="2.8995"
                           yFract="0.646471"
                           z3="5.52436"
                           zFract="0.24881374"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68338"
                           xFract="0.64495175"
                           y3="0.60464"
                           yFract="0.13481022"
                           z3="5.51464"
                           zFract="0.24837476"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94343"
                           xFract="0.6377431"
                           y3="2.86295"
                           yFract="0.63832183"
                           z3="5.79986"
                           zFract="0.25441525"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24912"
                           xFract="0.28766615"
                           y3="1.32497"
                           yFract="0.29541462"
                           z3="7.4601"
                           zFract="0.34303795"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59396"
                           xFract="0.30393453"
                           y3="3.51949"
                           yFract="0.78470364"
                           z3="7.79978"
                           zFract="0.35150808"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82868"
                           xFract="0.77994956"
                           y3="1.38278"
                           yFract="0.3083039"
                           z3="7.85238"
                           zFract="0.35399389"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07235"
                           xFract="0.78209978"
                           y3="3.52831"
                           yFract="0.78667014"
                           z3="7.97148"
                           zFract="0.35243751"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.86951"
                           xFract="0.35975996"
                           y3="1.75577"
                           yFract="0.39146556"
                           z3="11.51638"
                           zFract="0.53178026"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.07841"
                           xFract="0.96684167"
                           y3="1.87545"
                           yFract="0.41814935"
                           z3="11.76912"
                           zFract="0.53423765"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31888"
                           xFract="0.94194709"
                           y3="4.25892"
                           yFract="0.94956657"
                           z3="9.79584"
                           zFract="0.43363826"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05644"
                           xFract="0.13606168"
                           y3="0.61388"
                           yFract="0.13687036"
                           z3="5.35949"
                           zFract="0.24862414"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36135"
                           xFract="0.136253"
                           y3="2.88365"
                           yFract="0.64293709"
                           z3="5.53484"
                           zFract="0.24933572"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6775"
                           xFract="0.6429087"
                           y3="0.6128"
                           yFract="0.13662957"
                           z3="5.52495"
                           zFract="0.24886422"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94613"
                           xFract="0.63853385"
                           y3="2.86053"
                           yFract="0.63778227"
                           z3="5.80177"
                           zFract="0.25450156"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25086"
                           xFract="0.28855896"
                           y3="1.31996"
                           yFract="0.29429759"
                           z3="7.46199"
                           zFract="0.34313041"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57939"
                           xFract="0.29973611"
                           y3="3.53193"
                           yFract="0.78747726"
                           z3="7.79766"
                           zFract="0.35142939"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83211"
                           xFract="0.78200318"
                           y3="1.37026"
                           yFract="0.30551245"
                           z3="7.83803"
                           zFract="0.35332831"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0826"
                           xFract="0.78330286"
                           y3="3.53532"
                           yFract="0.78823309"
                           z3="7.96581"
                           zFract="0.35212889"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.86463"
                           xFract="0.36162083"
                           y3="1.73052"
                           yFract="0.38583583"
                           z3="11.57699"
                           zFract="0.53469425"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.06695"
                           xFract="0.9648649"
                           y3="1.8733"
                           yFract="0.41766998"
                           z3="11.83955"
                           zFract="0.53759506"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31464"
                           xFract="0.93991346"
                           y3="4.26985"
                           yFract="0.95200351"
                           z3="9.82308"
                           zFract="0.4349166"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07467"
                           xFract="0.13663959"
                           y3="0.64041"
                           yFract="0.14278548"
                           z3="5.3914"
                           zFract="0.25003177"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36008"
                           xFract="0.14064654"
                           y3="2.84188"
                           yFract="0.63362407"
                           z3="5.56245"
                           zFract="0.25071095"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6620"
                           xFract="0.63752426"
                           y3="0.6343"
                           yFract="0.14142319"
                           z3="5.55211"
                           zFract="0.25015362"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95324"
                           xFract="0.640617"
                           y3="2.85415"
                           yFract="0.63635979"
                           z3="5.80678"
                           zFract="0.25472792"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25545"
                           xFract="0.29091236"
                           y3="1.30676"
                           yFract="0.29135452"
                           z3="7.46696"
                           zFract="0.34337354"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54103"
                           xFract="0.2886805"
                           y3="3.5647"
                           yFract="0.79478364"
                           z3="7.79208"
                           zFract="0.35122225"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84113"
                           xFract="0.78740762"
                           y3="1.3373"
                           yFract="0.29816371"
                           z3="7.80022"
                           zFract="0.3515746"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10959"
                           xFract="0.78647171"
                           y3="3.55377"
                           yFract="0.79234669"
                           z3="7.95088"
                           zFract="0.35131625"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.85178"
                           xFract="0.36652441"
                           y3="1.6640"
                           yFract="0.37100457"
                           z3="11.73662"
                           zFract="0.54236892"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.03675"
                           xFract="0.95965608"
                           y3="1.86763"
                           yFract="0.4164058"
                           z3="12.02508"
                           zFract="0.54643933"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.3035"
                           xFract="0.9345634"
                           y3="4.29863"
                           yFract="0.95842029"
                           z3="9.89482"
                           zFract="0.43828319"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07036"
                           xFract="0.13682922"
                           y3="0.6312"
                           yFract="0.14073202"
                           z3="5.38473"
                           zFract="0.2497451"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36374"
                           xFract="0.1397526"
                           y3="2.8563"
                           yFract="0.63683915"
                           z3="5.55254"
                           zFract="0.25020905"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66963"
                           xFract="0.6397135"
                           y3="0.62787"
                           yFract="0.13998957"
                           z3="5.54526"
                           zFract="0.24981936"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95063"
                           xFract="0.63930943"
                           y3="2.86138"
                           yFract="0.63797178"
                           z3="5.79905"
                           zFract="0.25435891"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25725"
                           xFract="0.29128035"
                           y3="1.30658"
                           yFract="0.29131439"
                           z3="7.48338"
                           zFract="0.34414285"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53911"
                           xFract="0.28851699"
                           y3="3.56283"
                           yFract="0.79436671"
                           z3="7.78488"
                           zFract="0.35089144"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83933"
                           xFract="0.78682306"
                           y3="1.33943"
                           yFract="0.29863861"
                           z3="7.78516"
                           zFract="0.35086616"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11158"
                           xFract="0.78682534"
                           y3="3.55405"
                           yFract="0.79240912"
                           z3="7.94297"
                           zFract="0.35093709"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.85811"
                           xFract="0.37030595"
                           y3="1.64097"
                           yFract="0.36586981"
                           z3="11.77536"
                           zFract="0.54421569"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.01747"
                           xFract="0.95518569"
                           y3="1.87432"
                           yFract="0.4178974"
                           z3="12.07901"
                           zFract="0.54902657"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.30266"
                           xFract="0.93419776"
                           y3="4.30046"
                           yFract="0.9588283"
                           z3="9.90163"
                           zFract="0.43860364"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06558"
                           xFract="0.13703794"
                           y3="0.6210"
                           yFract="0.13845783"
                           z3="5.37732"
                           zFract="0.24942655"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36779"
                           xFract="0.1387597"
                           y3="2.87229"
                           yFract="0.64040427"
                           z3="5.54155"
                           zFract="0.24965249"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67808"
                           xFract="0.64214011"
                           y3="0.62073"
                           yFract="0.13839763"
                           z3="5.53767"
                           zFract="0.24944904"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94773"
                           xFract="0.63785917"
                           y3="2.86939"
                           yFract="0.63975769"
                           z3="5.79049"
                           zFract="0.2539503"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25924"
                           xFract="0.29168839"
                           y3="1.30637"
                           yFract="0.29126757"
                           z3="7.50158"
                           zFract="0.34499558"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53698"
                           xFract="0.28833621"
                           y3="3.56075"
                           yFract="0.79390295"
                           z3="7.7769"
                           zFract="0.35052481"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83734"
                           xFract="0.78617623"
                           y3="1.34179"
                           yFract="0.29916479"
                           z3="7.76846"
                           zFract="0.35008057"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11377"
                           xFract="0.78721319"
                           y3="3.55437"
                           yFract="0.79248047"
                           z3="7.9342"
                           zFract="0.35051673"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.86512"
                           xFract="0.3744955"
                           y3="1.61545"
                           yFract="0.36017988"
                           z3="11.81831"
                           zFract="0.54626316"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99608"
                           xFract="0.9502263"
                           y3="1.88174"
                           yFract="0.41955176"
                           z3="12.1388"
                           zFract="0.55189497"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.30173"
                           xFract="0.93379251"
                           y3="4.30249"
                           yFract="0.95928091"
                           z3="9.90917"
                           zFract="0.43895844"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06599"
                           xFract="0.13781135"
                           y3="0.61475"
                           yFract="0.13706434"
                           z3="5.36613"
                           zFract="0.2489082"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37064"
                           xFract="0.13798572"
                           y3="2.88422"
                           yFract="0.64306418"
                           z3="5.52732"
                           zFract="0.2489534"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68121"
                           xFract="0.64321502"
                           y3="0.6165"
                           yFract="0.13745452"
                           z3="5.52556"
                           zFract="0.24887609"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94559"
                           xFract="0.63657361"
                           y3="2.87724"
                           yFract="0.64150792"
                           z3="5.77394"
                           zFract="0.25316304"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2594"
                           xFract="0.29122954"
                           y3="1.31078"
                           yFract="0.29225082"
                           z3="7.50991"
                           zFract="0.34538051"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53994"
                           xFract="0.28969479"
                           y3="3.55367"
                           yFract="0.7923244"
                           z3="7.77208"
                           zFract="0.35030083"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83441"
                           xFract="0.78501448"
                           y3="1.34715"
                           yFract="0.30035986"
                           z3="7.75798"
                           zFract="0.34958594"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11224"
                           xFract="0.78724947"
                           y3="3.55138"
                           yFract="0.79181382"
                           z3="7.92848"
                           zFract="0.35025645"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.83604"
                           xFract="0.37152121"
                           y3="1.59161"
                           yFract="0.35486453"
                           z3="11.85457"
                           zFract="0.54809653"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00944"
                           xFract="0.95167857"
                           y3="1.89192"
                           yFract="0.42182149"
                           z3="12.19888"
                           zFract="0.55467217"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.30565"
                           xFract="0.9348369"
                           y3="4.29991"
                           yFract="0.95870568"
                           z3="9.88962"
                           zFract="0.43802967"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06634"
                           xFract="0.13846986"
                           y3="0.60943"
                           yFract="0.13587819"
                           z3="5.35661"
                           zFract="0.24846722"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37306"
                           xFract="0.13732851"
                           y3="2.89435"
                           yFract="0.64532276"
                           z3="5.51523"
                           zFract="0.24835946"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68386"
                           xFract="0.64412606"
                           y3="0.61291"
                           yFract="0.13665409"
                           z3="5.51527"
                           zFract="0.24838927"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94377"
                           xFract="0.63548096"
                           y3="2.88391"
                           yFract="0.64299506"
                           z3="5.75988"
                           zFract="0.25249423"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25953"
                           xFract="0.2908393"
                           y3="1.31452"
                           yFract="0.29308469"
                           z3="7.51699"
                           zFract="0.34570771"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54245"
                           xFract="0.29084864"
                           y3="3.54765"
                           yFract="0.79098218"
                           z3="7.76798"
                           zFract="0.35011033"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83193"
                           xFract="0.78403081"
                           y3="1.35169"
                           yFract="0.30137209"
                           z3="7.74908"
                           zFract="0.34916588"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11093"
                           xFract="0.78727831"
                           y3="3.54884"
                           yFract="0.7912475"
                           z3="7.92363"
                           zFract="0.35003579"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.81133"
                           xFract="0.36899195"
                           y3="1.57137"
                           yFract="0.35035183"
                           z3="11.88538"
                           zFract="0.54965431"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.02079"
                           xFract="0.95291327"
                           y3="1.90056"
                           yFract="0.42374786"
                           z3="12.24992"
                           zFract="0.5570315"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.30898"
                           xFract="0.93572391"
                           y3="4.29772"
                           yFract="0.95821739"
                           z3="9.87302"
                           zFract="0.43724103"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07496"
                           xFract="0.13906794"
                           y3="0.61905"
                           yFract="0.13802306"
                           z3="5.3526"
                           zFract="0.24823721"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37063"
                           xFract="0.13765948"
                           y3="2.88714"
                           yFract="0.64371522"
                           z3="5.50917"
                           zFract="0.24809279"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67584"
                           xFract="0.64176036"
                           y3="0.62025"
                           yFract="0.13829061"
                           z3="5.50891"
                           zFract="0.24810028"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94558"
                           xFract="0.63589086"
                           y3="2.88337"
                           yFract="0.64287466"
                           z3="5.74279"
                           zFract="0.25168412"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25724"
                           xFract="0.28980573"
                           y3="1.31984"
                           yFract="0.29427083"
                           z3="7.50027"
                           zFract="0.34491709"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55208"
                           xFract="0.29345007"
                           y3="3.54099"
                           yFract="0.78949727"
                           z3="7.75694"
                           zFract="0.34957313"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83202"
                           xFract="0.78326855"
                           y3="1.35871"
                           yFract="0.30293727"
                           z3="7.73309"
                           zFract="0.34839998"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10389"
                           xFract="0.78645814"
                           y3="3.54397"
                           yFract="0.79016169"
                           z3="7.9101"
                           zFract="0.34942631"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.79734"
                           xFract="0.37033993"
                           y3="1.53488"
                           yFract="0.34221604"
                           z3="11.92002"
                           zFract="0.55138888"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.01551"
                           xFract="0.94929919"
                           y3="1.92391"
                           yFract="0.42895396"
                           z3="12.32308"
                           zFract="0.56045721"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31623"
                           xFract="0.93783968"
                           y3="4.29129"
                           yFract="0.95678376"
                           z3="9.85311"
                           zFract="0.4362921"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09411"
                           xFract="0.14039901"
                           y3="0.6404"
                           yFract="0.14278325"
                           z3="5.34368"
                           zFract="0.24772572"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36522"
                           xFract="0.13839279"
                           y3="2.87112"
                           yFract="0.64014341"
                           z3="5.49571"
                           zFract="0.24750052"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65803"
                           xFract="0.63650797"
                           y3="0.63654"
                           yFract="0.14192262"
                           z3="5.49479"
                           zFract="0.24745872"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94959"
                           xFract="0.63679939"
                           y3="2.88217"
                           yFract="0.64260711"
                           z3="5.70484"
                           zFract="0.24988523"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25216"
                           xFract="0.28751086"
                           y3="1.33166"
                           yFract="0.29690621"
                           z3="7.46317"
                           zFract="0.34316275"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57346"
                           xFract="0.29922606"
                           y3="3.5262"
                           yFract="0.7861997"
                           z3="7.73243"
                           zFract="0.3483805"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83221"
                           xFract="0.78157493"
                           y3="1.37429"
                           yFract="0.30641098"
                           z3="7.69759"
                           zFract="0.3466996"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08827"
                           xFract="0.78463893"
                           y3="3.53316"
                           yFract="0.7877515"
                           z3="7.88005"
                           zFract="0.34807259"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.76626"
                           xFract="0.37332842"
                           y3="1.45387"
                           yFract="0.32415409"
                           z3="11.99691"
                           zFract="0.55523919"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00379"
                           xFract="0.94127591"
                           y3="1.97575"
                           yFract="0.44051218"
                           z3="12.48551"
                           zFract="0.56806295"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.33234"
                           xFract="0.94254129"
                           y3="4.2770"
                           yFract="0.95359767"
                           z3="9.80891"
                           zFract="0.43418547"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09065"
                           xFract="0.14015879"
                           y3="0.63654"
                           yFract="0.14192262"
                           z3="5.34529"
                           zFract="0.24781806"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3662"
                           xFract="0.13826128"
                           y3="2.87401"
                           yFract="0.64078776"
                           z3="5.49814"
                           zFract="0.24760744"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66125"
                           xFract="0.63745701"
                           y3="0.6336"
                           yFract="0.14126712"
                           z3="5.49734"
                           zFract="0.24757457"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94887"
                           xFract="0.63663687"
                           y3="2.88238"
                           yFract="0.64265393"
                           z3="5.7117"
                           zFract="0.2502104"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25307"
                           xFract="0.28792446"
                           y3="1.32952"
                           yFract="0.29642908"
                           z3="7.46988"
                           zFract="0.34348008"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5696"
                           xFract="0.29818327"
                           y3="3.52887"
                           yFract="0.786795"
                           z3="7.73686"
                           zFract="0.34859605"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83217"
                           xFract="0.78187928"
                           y3="1.37148"
                           yFract="0.30578446"
                           z3="7.7040"
                           zFract="0.34700664"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09109"
                           xFract="0.78496754"
                           y3="3.53511"
                           yFract="0.78818627"
                           z3="7.88548"
                           zFract="0.34831722"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.77188"
                           xFract="0.37278898"
                           y3="1.46851"
                           yFract="0.32741822"
                           z3="11.98302"
                           zFract="0.55454362"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00591"
                           xFract="0.94272642"
                           y3="1.96638"
                           yFract="0.43842305"
                           z3="12.45616"
                           zFract="0.56668865"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32943"
                           xFract="0.94169216"
                           y3="4.27958"
                           yFract="0.95417291"
                           z3="9.81689"
                           zFract="0.43456581"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07993"
                           xFract="0.1380019"
                           y3="0.6373"
                           yFract="0.14209207"
                           z3="5.34536"
                           zFract="0.24785102"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36427"
                           xFract="0.13714848"
                           y3="2.88067"
                           yFract="0.64227267"
                           z3="5.5011"
                           zFract="0.24774145"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66648"
                           xFract="0.63838038"
                           y3="0.63439"
                           yFract="0.14144326"
                           z3="5.49987"
                           zFract="0.24767744"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94999"
                           xFract="0.63724878"
                           y3="2.87882"
                           yFract="0.6418602"
                           z3="5.70454"
                           zFract="0.24987552"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2511"
                           xFract="0.2879823"
                           y3="1.32557"
                           yFract="0.29554839"
                           z3="7.44598"
                           zFract="0.34236548"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56697"
                           xFract="0.29637539"
                           y3="3.54057"
                           yFract="0.78940363"
                           z3="7.71496"
                           zFract="0.34755153"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83485"
                           xFract="0.78466863"
                           y3="1.35103"
                           yFract="0.30122494"
                           z3="7.68849"
                           zFract="0.34630177"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0975"
                           xFract="0.78493956"
                           y3="3.54652"
                           yFract="0.79073024"
                           z3="7.86677"
                           zFract="0.34739749"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.74903"
                           xFract="0.37290719"
                           y3="1.42767"
                           yFract="0.31831255"
                           z3="12.00975"
                           zFract="0.55593807"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00512"
                           xFract="0.93943618"
                           y3="1.99463"
                           yFract="0.44472166"
                           z3="12.5323"
                           zFract="0.57023371"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.33759"
                           xFract="0.94402717"
                           y3="4.27276"
                           yFract="0.95265233"
                           z3="9.81245"
                           zFract="0.43434431"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07552"
                           xFract="0.13711378"
                           y3="0.63762"
                           yFract="0.14216342"
                           z3="5.34539"
                           zFract="0.24786463"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36348"
                           xFract="0.13669144"
                           y3="2.88341"
                           yFract="0.64288358"
                           z3="5.50231"
                           zFract="0.2477962"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66864"
                           xFract="0.63876132"
                           y3="0.63472"
                           yFract="0.14151684"
                           z3="5.50091"
                           zFract="0.2477197"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95045"
                           xFract="0.63750097"
                           y3="2.87735"
                           yFract="0.64153245"
                           z3="5.70159"
                           zFract="0.24973756"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25029"
                           xFract="0.28800674"
                           y3="1.32394"
                           yFract="0.29518497"
                           z3="7.43612"
                           zFract="0.34190565"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56589"
                           xFract="0.29563127"
                           y3="3.54539"
                           yFract="0.79047829"
                           z3="7.70593"
                           zFract="0.34712083"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83595"
                           xFract="0.78581866"
                           y3="1.34259"
                           yFract="0.29934316"
                           z3="7.6821"
                           zFract="0.3460114"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10014"
                           xFract="0.78492796"
                           y3="3.55122"
                           yFract="0.79177815"
                           z3="7.85906"
                           zFract="0.3470185"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.73961"
                           xFract="0.37295632"
                           y3="1.41083"
                           yFract="0.31455792"
                           z3="12.02077"
                           zFract="0.55651296"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.0048"
                           xFract="0.93808044"
                           y3="2.00628"
                           yFract="0.44731914"
                           z3="12.5637"
                           zFract="0.57169568"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.34095"
                           xFract="0.94498995"
                           y3="4.26994"
                           yFract="0.95202358"
                           z3="9.81062"
                           zFract="0.43425304"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06771"
                           xFract="0.13658345"
                           y3="0.6288"
                           yFract="0.14019692"
                           z3="5.33297"
                           zFract="0.2473163"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36536"
                           xFract="0.1361031"
                           y3="2.89198"
                           yFract="0.64479434"
                           z3="5.49721"
                           zFract="0.247536"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67201"
                           xFract="0.63992817"
                           y3="0.63008"
                           yFract="0.14048231"
                           z3="5.49416"
                           zFract="0.24739946"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94853"
                           xFract="0.63702205"
                           y3="2.87832"
                           yFract="0.64174872"
                           z3="5.70924"
                           zFract="0.25010217"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25217"
                           xFract="0.28852679"
                           y3="1.32253"
                           yFract="0.29487059"
                           z3="7.43527"
                           zFract="0.3418625"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56358"
                           xFract="0.2949881"
                           y3="3.54716"
                           yFract="0.79087293"
                           z3="7.69631"
                           zFract="0.34667096"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8345"
                           xFract="0.78602145"
                           y3="1.33824"
                           yFract="0.29837329"
                           z3="7.68586"
                           zFract="0.34620013"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10453"
                           xFract="0.78541794"
                           y3="3.55445"
                           yFract="0.79249831"
                           z3="7.85414"
                           zFract="0.34676847"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.70858"
                           xFract="0.36865102"
                           y3="1.39558"
                           yFract="0.31115778"
                           z3="12.02685"
                           zFract="0.55691464"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.02314"
                           xFract="0.94058989"
                           y3="2.01561"
                           yFract="0.44939935"
                           z3="12.59546"
                           zFract="0.57312465"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.34392"
                           xFract="0.94602283"
                           y3="4.26581"
                           yFract="0.95110276"
                           z3="9.83001"
                           zFract="0.4351656"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0712"
                           xFract="0.13682058"
                           y3="0.63274"
                           yFract="0.14107538"
                           z3="5.33852"
                           zFract="0.24756133"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36452"
                           xFract="0.13636607"
                           y3="2.88815"
                           yFract="0.64394041"
                           z3="5.49949"
                           zFract="0.24765232"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6705"
                           xFract="0.63940635"
                           y3="0.63215"
                           yFract="0.14094383"
                           z3="5.49718"
                           zFract="0.24754275"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94939"
                           xFract="0.63723718"
                           y3="2.87788"
                           yFract="0.64165061"
                           z3="5.70582"
                           zFract="0.24993917"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25133"
                           xFract="0.28829443"
                           y3="1.32316"
                           yFract="0.29501106"
                           z3="7.43565"
                           zFract="0.34188179"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56461"
                           xFract="0.29527497"
                           y3="3.54637"
                           yFract="0.79069679"
                           z3="7.70061"
                           zFract="0.34687205"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83515"
                           xFract="0.78593054"
                           y3="1.34019"
                           yFract="0.29880806"
                           z3="7.68418"
                           zFract="0.34611579"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10257"
                           xFract="0.78519895"
                           y3="3.55301"
                           yFract="0.79217724"
                           z3="7.85634"
                           zFract="0.34688026"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.72245"
                           xFract="0.37057616"
                           y3="1.40239"
                           yFract="0.31267614"
                           z3="12.02413"
                           zFract="0.556735"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.01495"
                           xFract="0.93946965"
                           y3="2.01144"
                           yFract="0.44846961"
                           z3="12.58126"
                           zFract="0.57248572"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.34259"
                           xFract="0.94556023"
                           y3="4.26766"
                           yFract="0.95151523"
                           z3="9.82134"
                           zFract="0.43475756"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06678"
                           xFract="0.13671796"
                           y3="0.62597"
                           yFract="0.13956594"
                           z3="5.32753"
                           zFract="0.24706721"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36602"
                           xFract="0.13618405"
                           y3="2.8924"
                           yFract="0.64488799"
                           z3="5.49421"
                           zFract="0.24739195"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67122"
                           xFract="0.63992093"
                           y3="0.62877"
                           yFract="0.14019023"
                           z3="5.49056"
                           zFract="0.24723419"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94787"
                           xFract="0.63687557"
                           y3="2.87849"
                           yFract="0.64178662"
                           z3="5.71404"
                           zFract="0.25033011"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25315"
                           xFract="0.28871626"
                           y3="1.32253"
                           yFract="0.29487059"
                           z3="7.43722"
                           zFract="0.34195161"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56186"
                           xFract="0.29472665"
                           y3="3.54652"
                           yFract="0.79073024"
                           z3="7.69665"
                           zFract="0.34669303"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83367"
                           xFract="0.78580212"
                           y3="1.33877"
                           yFract="0.29849146"
                           z3="7.69207"
                           zFract="0.34649444"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10666"
                           xFract="0.78587083"
                           y3="3.55408"
                           yFract="0.79241581"
                           z3="7.85631"
                           zFract="0.34686525"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.71481"
                           xFract="0.37092721"
                           y3="1.38593"
                           yFract="0.30900623"
                           z3="12.02395"
                           zFract="0.55677604"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.01161"
                           xFract="0.93750896"
                           y3="2.02328"
                           yFract="0.45110945"
                           z3="12.60541"
                           zFract="0.57361424"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.34515"
                           xFract="0.94643277"
                           y3="4.26426"
                           yFract="0.95075717"
                           z3="9.83923"
                           zFract="0.43559936"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06563"
                           xFract="0.13669221"
                           y3="0.6242"
                           yFract="0.1391713"
                           z3="5.32466"
                           zFract="0.24693817"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36641"
                           xFract="0.13613617"
                           y3="2.89351"
                           yFract="0.64513547"
                           z3="5.49283"
                           zFract="0.2473239"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6714"
                           xFract="0.64005458"
                           y3="0.62788"
                           yFract="0.1399918"
                           z3="5.48883"
                           zFract="0.24715359"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94748"
                           xFract="0.6367824"
                           y3="2.87865"
                           yFract="0.64182229"
                           z3="5.71618"
                           zFract="0.25043187"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25362"
                           xFract="0.28882489"
                           y3="1.32237"
                           yFract="0.29483492"
                           z3="7.43763"
                           zFract="0.34196986"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56114"
                           xFract="0.29458412"
                           y3="3.54655"
                           yFract="0.79073693"
                           z3="7.69562"
                           zFract="0.34664649"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83328"
                           xFract="0.78576893"
                           y3="1.33839"
                           yFract="0.29840673"
                           z3="7.69413"
                           zFract="0.34659333"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10773"
                           xFract="0.78604659"
                           y3="3.55436"
                           yFract="0.79247824"
                           z3="7.85631"
                           zFract="0.3468617"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.71282"
                           xFract="0.37102005"
                           y3="1.38163"
                           yFract="0.3080475"
                           z3="12.0239"
                           zFract="0.55678661"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.01074"
                           xFract="0.93699758"
                           y3="2.02637"
                           yFract="0.45179839"
                           z3="12.61172"
                           zFract="0.57390911"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.34582"
                           xFract="0.94666114"
                           y3="4.26337"
                           yFract="0.95055874"
                           z3="9.84391"
                           zFract="0.43581957"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06806"
                           xFract="0.13679216"
                           y3="0.62753"
                           yFract="0.13991376"
                           z3="5.32734"
                           zFract="0.24705195"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36507"
                           xFract="0.13655348"
                           y3="2.88742"
                           yFract="0.64377765"
                           z3="5.49284"
                           zFract="0.24733841"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6682"
                           xFract="0.63923601"
                           y3="0.62968"
                           yFract="0.14039312"
                           z3="5.49015"
                           zFract="0.24722205"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94831"
                           xFract="0.63721608"
                           y3="2.87619"
                           yFract="0.64127381"
                           z3="5.71792"
                           zFract="0.25051562"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25316"
                           xFract="0.28877483"
                           y3="1.32202"
                           yFract="0.29475688"
                           z3="7.43576"
                           zFract="0.3418836"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55875"
                           xFract="0.29407209"
                           y3="3.5470"
                           yFract="0.79083726"
                           z3="7.7008"
                           zFract="0.34689687"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83388"
                           xFract="0.785976"
                           y3="1.33757"
                           yFract="0.2982239"
                           z3="7.70062"
                           zFract="0.34689897"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10964"
                           xFract="0.78649248"
                           y3="3.55367"
                           yFract="0.7923244"
                           z3="7.86136"
                           zFract="0.34709544"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.71237"
                           xFract="0.3716494"
                           y3="1.37518"
                           yFract="0.30660941"
                           z3="12.02111"
                           zFract="0.55666713"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00526"
                           xFract="0.93548167"
                           y3="2.03048"
                           yFract="0.45271475"
                           z3="12.61949"
                           zFract="0.57428441"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.3471"
                           xFract="0.94698968"
                           y3="4.26264"
                           yFract="0.95039598"
                           z3="9.84581"
                           zFract="0.43590668"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06903"
                           xFract="0.13683309"
                           y3="0.62885"
                           yFract="0.14020807"
                           z3="5.32842"
                           zFract="0.24709787"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36453"
                           xFract="0.13672007"
                           y3="2.88498"
                           yFract="0.64323363"
                           z3="5.49285"
                           zFract="0.24734451"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66692"
                           xFract="0.63890859"
                           y3="0.6304"
                           yFract="0.14055365"
                           z3="5.49068"
                           zFract="0.24724953"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94865"
                           xFract="0.63739176"
                           y3="2.8752"
                           yFract="0.64105308"
                           z3="5.71861"
                           zFract="0.25054883"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25297"
                           xFract="0.28875476"
                           y3="1.32187"
                           yFract="0.29472344"
                           z3="7.43501"
                           zFract="0.34184904"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5578"
                           xFract="0.29386955"
                           y3="3.54717"
                           yFract="0.79087516"
                           z3="7.70288"
                           zFract="0.3469974"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83412"
                           xFract="0.78605905"
                           y3="1.33724"
                           yFract="0.29815033"
                           z3="7.70322"
                           zFract="0.34702142"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1104"
                           xFract="0.78667051"
                           y3="3.55339"
                           yFract="0.79226197"
                           z3="7.86338"
                           zFract="0.34718896"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.71219"
                           xFract="0.37190114"
                           y3="1.3726"
                           yFract="0.30603418"
                           z3="12.01999"
                           zFract="0.55661915"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00307"
                           xFract="0.93487614"
                           y3="2.03212"
                           yFract="0.45308041"
                           z3="12.62259"
                           zFract="0.57443415"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.34762"
                           xFract="0.94712242"
                           y3="4.26235"
                           yFract="0.95033132"
                           z3="9.84657"
                           zFract="0.4359415"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06989"
                           xFract="0.13685608"
                           y3="0.63014"
                           yFract="0.14049568"
                           z3="5.33007"
                           zFract="0.24717103"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36393"
                           xFract="0.13688395"
                           y3="2.88246"
                           yFract="0.64267177"
                           z3="5.49307"
                           zFract="0.24736083"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66576"
                           xFract="0.6386188"
                           y3="0.63099"
                           yFract="0.1406852"
                           z3="5.49166"
                           zFract="0.2472981"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94892"
                           xFract="0.63756724"
                           y3="2.87409"
                           yFract="0.6408056"
                           z3="5.71962"
                           zFract="0.25059753"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25278"
                           xFract="0.28874246"
                           y3="1.32165"
                           yFract="0.29467439"
                           z3="7.43437"
                           zFract="0.34181978"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55705"
                           xFract="0.29372122"
                           y3="3.5472"
                           yFract="0.79088185"
                           z3="7.70538"
                           zFract="0.34711739"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83443"
                           xFract="0.78613008"
                           y3="1.33714"
                           yFract="0.29812803"
                           z3="7.70618"
                           zFract="0.34716025"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1110"
                           xFract="0.78683538"
                           y3="3.55295"
                           yFract="0.79216387"
                           z3="7.8658"
                           zFract="0.34730207"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.70875"
                           xFract="0.37146488"
                           y3="1.37054"
                           yFract="0.30557488"
                           z3="12.01877"
                           zFract="0.556575"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00339"
                           xFract="0.93485804"
                           y3="2.03284"
                           yFract="0.45324094"
                           z3="12.62588"
                           zFract="0.57458715"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.34814"
                           xFract="0.94725738"
                           y3="4.26204"
                           yFract="0.9502622"
                           z3="9.84777"
                           zFract="0.4359971"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07147"
                           xFract="0.13690277"
                           y3="0.63247"
                           yFract="0.14101518"
                           z3="5.3331"
                           zFract="0.24730545"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36283"
                           xFract="0.13718328"
                           y3="2.87785"
                           yFract="0.64164392"
                           z3="5.49347"
                           zFract="0.24739056"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66364"
                           xFract="0.63808677"
                           y3="0.63209"
                           yFract="0.14093045"
                           z3="5.49345"
                           zFract="0.24738678"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94943"
                           xFract="0.63789129"
                           y3="2.87206"
                           yFract="0.64035299"
                           z3="5.72145"
                           zFract="0.25068573"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25243"
                           xFract="0.28872144"
                           y3="1.32123"
                           yFract="0.29458075"
                           z3="7.43319"
                           zFract="0.34176585"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55568"
                           xFract="0.29344969"
                           y3="3.54726"
                           yFract="0.79089523"
                           z3="7.70996"
                           zFract="0.34733718"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8350"
                           xFract="0.78626138"
                           y3="1.33695"
                           yFract="0.29808567"
                           z3="7.7116"
                           zFract="0.34741448"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11209"
                           xFract="0.78713384"
                           y3="3.55216"
                           yFract="0.79198773"
                           z3="7.87022"
                           zFract="0.34750864"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.70245"
                           xFract="0.3706645"
                           y3="1.36678"
                           yFract="0.30473655"
                           z3="12.01655"
                           zFract="0.55649479"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00398"
                           xFract="0.93482439"
                           y3="2.03417"
                           yFract="0.45353748"
                           z3="12.63189"
                           zFract="0.57486659"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.34909"
                           xFract="0.94750213"
                           y3="4.26149"
                           yFract="0.95013957"
                           z3="9.84997"
                           zFract="0.43609901"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07207"
                           xFract="0.13692103"
                           y3="0.63335"
                           yFract="0.14121138"
                           z3="5.33424"
                           zFract="0.247356"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36242"
                           xFract="0.13729616"
                           y3="2.87612"
                           yFract="0.6412582"
                           z3="5.49362"
                           zFract="0.2474017"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66284"
                           xFract="0.63788657"
                           y3="0.6325"
                           yFract="0.14102187"
                           z3="5.49413"
                           zFract="0.24742047"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94961"
                           xFract="0.6380105"
                           y3="2.8713"
                           yFract="0.64018354"
                           z3="5.72214"
                           zFract="0.25071901"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2523"
                           xFract="0.28871408"
                           y3="1.32107"
                           yFract="0.29454507"
                           z3="7.43275"
                           zFract="0.34174575"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55517"
                           xFract="0.29334887"
                           y3="3.54728"
                           yFract="0.79089969"
                           z3="7.71169"
                           zFract="0.34742019"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83522"
                           xFract="0.78631169"
                           y3="1.33688"
                           yFract="0.29807006"
                           z3="7.71363"
                           zFract="0.34750967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1125"
                           xFract="0.78724643"
                           y3="3.55186"
                           yFract="0.79192084"
                           z3="7.87188"
                           zFract="0.34758623"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.70009"
                           xFract="0.37036484"
                           y3="1.36537"
                           yFract="0.30442218"
                           z3="12.01571"
                           zFract="0.55646434"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.0042"
                           xFract="0.93481139"
                           y3="2.03467"
                           yFract="0.45364895"
                           z3="12.63415"
                           zFract="0.57497168"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.34945"
                           xFract="0.94759505"
                           y3="4.26128"
                           yFract="0.95009275"
                           z3="9.8508"
                           zFract="0.43613745"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07104"
                           xFract="0.1368574"
                           y3="0.63213"
                           yFract="0.14093937"
                           z3="5.33465"
                           zFract="0.24738034"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36263"
                           xFract="0.13719126"
                           y3="2.87743"
                           yFract="0.64155028"
                           z3="5.49394"
                           zFract="0.247414"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66391"
                           xFract="0.63820561"
                           y3="0.63149"
                           yFract="0.14079668"
                           z3="5.49469"
                           zFract="0.24744547"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9492"
                           xFract="0.63790569"
                           y3="2.87153"
                           yFract="0.64023482"
                           z3="5.72313"
                           zFract="0.25076649"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25246"
                           xFract="0.28877277"
                           y3="1.32082"
                           yFract="0.29448933"
                           z3="7.43379"
                           zFract="0.34179474"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5559"
                           xFract="0.29354443"
                           y3="3.54679"
                           yFract="0.79079044"
                           z3="7.71192"
                           zFract="0.34742975"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83508"
                           xFract="0.78622465"
                           y3="1.33742"
                           yFract="0.29819046"
                           z3="7.71413"
                           zFract="0.34753275"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11194"
                           xFract="0.78715593"
                           y3="3.5517"
                           yFract="0.79188517"
                           z3="7.87221"
                           zFract="0.34760367"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.69806"
                           xFract="0.37001126"
                           y3="1.36502"
                           yFract="0.30434414"
                           z3="12.01519"
                           zFract="0.55644627"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00483"
                           xFract="0.93496317"
                           y3="2.0344"
                           yFract="0.45358876"
                           z3="12.63511"
                           zFract="0.57501558"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.34947"
                           xFract="0.94761224"
                           y3="4.26116"
                           yFract="0.950066"
                           z3="9.85173"
                           zFract="0.43618144"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06796"
                           xFract="0.13667176"
                           y3="0.62844"
                           yFract="0.14011665"
                           z3="5.33591"
                           zFract="0.2474548"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36326"
                           xFract="0.13687548"
                           y3="2.88137"
                           yFract="0.64242874"
                           z3="5.49489"
                           zFract="0.24745039"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66712"
                           xFract="0.63916271"
                           y3="0.62846"
                           yFract="0.14012111"
                           z3="5.49637"
                           zFract="0.24752048"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94795"
                           xFract="0.63758518"
                           y3="2.87224"
                           yFract="0.64039312"
                           z3="5.72611"
                           zFract="0.25090941"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25293"
                           xFract="0.28894916"
                           y3="1.32005"
                           yFract="0.29431765"
                           z3="7.43691"
                           zFract="0.34194177"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55807"
                           xFract="0.2941261"
                           y3="3.54533"
                           yFract="0.79046492"
                           z3="7.71263"
                           zFract="0.3474594"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83466"
                           xFract="0.78596353"
                           y3="1.33904"
                           yFract="0.29855166"
                           z3="7.71562"
                           zFract="0.34760151"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11024"
                           xFract="0.78687836"
                           y3="3.55124"
                           yFract="0.79178261"
                           z3="7.8732"
                           zFract="0.34765602"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.69198"
                           xFract="0.36895243"
                           y3="1.36397"
                           yFract="0.30411003"
                           z3="12.01361"
                           zFract="0.55639107"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00672"
                           xFract="0.9354163"
                           y3="2.03361"
                           yFract="0.45341262"
                           z3="12.63801"
                           zFract="0.57514818"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.34953"
                           xFract="0.94766716"
                           y3="4.26077"
                           yFract="0.94997904"
                           z3="9.85454"
                           zFract="0.43631441"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06741"
                           xFract="0.13663651"
                           y3="0.6278"
                           yFract="0.13997396"
                           z3="5.33613"
                           zFract="0.24746782"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36337"
                           xFract="0.136819"
                           y3="2.88207"
                           yFract="0.64258481"
                           z3="5.49505"
                           zFract="0.24745645"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66769"
                           xFract="0.63933177"
                           y3="0.62793"
                           yFract="0.14000294"
                           z3="5.49667"
                           zFract="0.24753386"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94774"
                           xFract="0.63753014"
                           y3="2.87237"
                           yFract="0.64042211"
                           z3="5.72663"
                           zFract="0.25093432"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25302"
                           xFract="0.28898099"
                           y3="1.31992"
                           yFract="0.29428867"
                           z3="7.43746"
                           zFract="0.34196766"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55846"
                           xFract="0.29423037"
                           y3="3.54507"
                           yFract="0.79040695"
                           z3="7.71275"
                           zFract="0.34746437"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83459"
                           xFract="0.78591779"
                           y3="1.33933"
                           yFract="0.29861631"
                           z3="7.71588"
                           zFract="0.34761349"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10995"
                           xFract="0.78683229"
                           y3="3.55115"
                           yFract="0.79176254"
                           z3="7.87338"
                           zFract="0.3476655"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.69091"
                           xFract="0.36876667"
                           y3="1.36378"
                           yFract="0.30406767"
                           z3="12.01333"
                           zFract="0.55638127"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00705"
                           xFract="0.93549565"
                           y3="2.03347"
                           yFract="0.4533814"
                           z3="12.63852"
                           zFract="0.57517151"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.34955"
                           xFract="0.94767769"
                           y3="4.26071"
                           yFract="0.94996566"
                           z3="9.85503"
                           zFract="0.43633756"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06623"
                           xFract="0.13658608"
                           y3="0.6262"
                           yFract="0.13961722"
                           z3="5.3370"
                           zFract="0.24751492"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36364"
                           xFract="0.13670794"
                           y3="2.88354"
                           yFract="0.64291256"
                           z3="5.49593"
                           zFract="0.24749471"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66897"
                           xFract="0.6397225"
                           y3="0.62664"
                           yFract="0.13971533"
                           z3="5.49773"
                           zFract="0.2475823"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94715"
                           xFract="0.63738942"
                           y3="2.87261"
                           yFract="0.64047562"
                           z3="5.72796"
                           zFract="0.25099833"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25332"
                           xFract="0.28908009"
                           y3="1.31955"
                           yFract="0.29420618"
                           z3="7.43916"
                           zFract="0.34204757"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55924"
                           xFract="0.29445114"
                           y3="3.54444"
                           yFract="0.79026648"
                           z3="7.71358"
                           zFract="0.3475023"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83442"
                           xFract="0.78584827"
                           y3="1.33966"
                           yFract="0.29868989"
                           z3="7.71695"
                           zFract="0.34766387"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10942"
                           xFract="0.7867476"
                           y3="3.55099"
                           yFract="0.79172687"
                           z3="7.8743"
                           zFract="0.34771067"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.69057"
                           xFract="0.36891196"
                           y3="1.36188"
                           yFract="0.30364405"
                           z3="12.01178"
                           zFract="0.55631235"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00436"
                           xFract="0.93489785"
                           y3="2.03417"
                           yFract="0.45353748"
                           z3="12.64068"
                           zFract="0.57527994"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.34966"
                           xFract="0.94772339"
                           y3="4.26049"
                           yFract="0.94991661"
                           z3="9.85621"
                           zFract="0.43639324"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06477"
                           xFract="0.13652261"
                           y3="0.62423"
                           yFract="0.13917799"
                           z3="5.33806"
                           zFract="0.2475724"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36397"
                           xFract="0.13657071"
                           y3="2.88535"
                           yFract="0.64331612"
                           z3="5.49701"
                           zFract="0.24754165"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67055"
                           xFract="0.64020566"
                           y3="0.62504"
                           yFract="0.13935859"
                           z3="5.49903"
                           zFract="0.24764171"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94643"
                           xFract="0.63721579"
                           y3="2.87292"
                           yFract="0.64054473"
                           z3="5.72958"
                           zFract="0.25107627"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2537"
                           xFract="0.28920464"
                           y3="1.31909"
                           yFract="0.29410361"
                           z3="7.44127"
                           zFract="0.34214673"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56019"
                           xFract="0.29472032"
                           y3="3.54367"
                           yFract="0.7900948"
                           z3="7.7146"
                           zFract="0.34754894"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83421"
                           xFract="0.78576325"
                           y3="1.34006"
                           yFract="0.29877907"
                           z3="7.71826"
                           zFract="0.34772558"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10878"
                           xFract="0.78664608"
                           y3="3.55079"
                           yFract="0.79168227"
                           z3="7.87543"
                           zFract="0.34776613"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.69016"
                           xFract="0.3690948"
                           y3="1.35952"
                           yFract="0.30311787"
                           z3="12.00986"
                           zFract="0.55622694"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00105"
                           xFract="0.9341602"
                           y3="2.03505"
                           yFract="0.45373368"
                           z3="12.64335"
                           zFract="0.57541391"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.34981"
                           xFract="0.94778126"
                           y3="4.26023"
                           yFract="0.94985864"
                           z3="9.85767"
                           zFract="0.43646208"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06506"
                           xFract="0.1365809"
                           y3="0.62421"
                           yFract="0.13917353"
                           z3="5.3390"
                           zFract="0.24761592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36388"
                           xFract="0.13662884"
                           y3="2.88467"
                           yFract="0.64316451"
                           z3="5.49805"
                           zFract="0.24759208"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67032"
                           xFract="0.64016675"
                           y3="0.62499"
                           yFract="0.13934744"
                           z3="5.49991"
                           zFract="0.24768395"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94638"
                           xFract="0.63723944"
                           y3="2.87262"
                           yFract="0.64047785"
                           z3="5.73002"
                           zFract="0.25109767"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25379"
                           xFract="0.28924092"
                           y3="1.31892"
                           yFract="0.29406571"
                           z3="7.4422"
                           zFract="0.3421906"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55999"
                           xFract="0.2946972"
                           y3="3.54353"
                           yFract="0.79006359"
                           z3="7.71606"
                           zFract="0.34761859"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83427"
                           xFract="0.78583149"
                           y3="1.33955"
                           yFract="0.29866536"
                           z3="7.71953"
                           zFract="0.34778614"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10907"
                           xFract="0.78671103"
                           y3="3.55071"
                           yFract="0.79166444"
                           z3="7.87679"
                           zFract="0.34782955"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.68826"
                           xFract="0.36886186"
                           y3="1.35831"
                           yFract="0.30284808"
                           z3="12.00868"
                           zFract="0.55617881"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99988"
                           xFract="0.93393178"
                           y3="2.03507"
                           yFract="0.45373814"
                           z3="12.64509"
                           zFract="0.5754993"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.34995"
                           xFract="0.94782721"
                           y3="4.26006"
                           yFract="0.94982074"
                           z3="9.85817"
                           zFract="0.43648554"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06592"
                           xFract="0.13675272"
                           y3="0.62416"
                           yFract="0.13916239"
                           z3="5.34184"
                           zFract="0.24774743"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36361"
                           xFract="0.13680431"
                           y3="2.88262"
                           yFract="0.64270744"
                           z3="5.50116"
                           zFract="0.24774292"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66964"
                           xFract="0.64005084"
                           y3="0.62485"
                           yFract="0.13931623"
                           z3="5.50255"
                           zFract="0.24781062"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94623"
                           xFract="0.63730818"
                           y3="2.87174"
                           yFract="0.64028164"
                           z3="5.73134"
                           zFract="0.25116181"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25405"
                           xFract="0.28934894"
                           y3="1.3184"
                           yFract="0.29394977"
                           z3="7.44498"
                           zFract="0.3423218"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55937"
                           xFract="0.29462399"
                           y3="3.54311"
                           yFract="0.78996995"
                           z3="7.72042"
                           zFract="0.34782665"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83447"
                           xFract="0.78604119"
                           y3="1.33801"
                           yFract="0.29832201"
                           z3="7.72336"
                           zFract="0.34796872"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10995"
                           xFract="0.7869067"
                           y3="3.55048"
                           yFract="0.79161316"
                           z3="7.88087"
                           zFract="0.34801977"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.68257"
                           xFract="0.36816497"
                           y3="1.35468"
                           yFract="0.30203874"
                           z3="12.00513"
                           zFract="0.55603391"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99637"
                           xFract="0.93324653"
                           y3="2.03513"
                           yFract="0.45375152"
                           z3="12.6503"
                           zFract="0.57575497"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.35035"
                           xFract="0.94796229"
                           y3="4.25954"
                           yFract="0.9497048"
                           z3="9.85969"
                           zFract="0.43655692"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.56">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06764"
                           xFract="0.13709524"
                           y3="0.62407"
                           yFract="0.13914232"
                           z3="5.34751"
                           zFract="0.24800995"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36307"
                           xFract="0.13715527"
                           y3="2.87852"
                           yFract="0.64179331"
                           z3="5.5074"
                           zFract="0.24804554"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66829"
                           xFract="0.63982205"
                           y3="0.62456"
                           yFract="0.13925157"
                           z3="5.50782"
                           zFract="0.24806348"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94594"
                           xFract="0.63744869"
                           y3="2.86997"
                           yFract="0.639887"
                           z3="5.73396"
                           zFract="0.25128913"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25456"
                           xFract="0.28956415"
                           y3="1.31735"
                           yFract="0.29371566"
                           z3="7.45055"
                           zFract="0.3425847"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55813"
                           xFract="0.29447866"
                           y3="3.54226"
                           yFract="0.78978043"
                           z3="7.72915"
                           zFract="0.34824327"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83486"
                           xFract="0.78645866"
                           y3="1.33493"
                           yFract="0.29763529"
                           z3="7.73101"
                           zFract="0.34833343"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1117"
                           xFract="0.78729723"
                           y3="3.55001"
                           yFract="0.79150837"
                           z3="7.88903"
                           zFract="0.34840024"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.67119"
                           xFract="0.36677231"
                           y3="1.34741"
                           yFract="0.30041783"
                           z3="11.99804"
                           zFract="0.5557446"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98934"
                           xFract="0.93187299"
                           y3="2.03526"
                           yFract="0.4537805"
                           z3="12.66072"
                           zFract="0.57626634"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.35115"
                           xFract="0.94823135"
                           y3="4.25851"
                           yFract="0.94947515"
                           z3="9.86273"
                           zFract="0.43669967"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06789"
                           xFract="0.13715135"
                           y3="0.6240"
                           yFract="0.13912671"
                           z3="5.34818"
                           zFract="0.24804094"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3630"
                           xFract="0.13720504"
                           y3="2.87795"
                           yFract="0.64166622"
                           z3="5.5082"
                           zFract="0.24808442"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66827"
                           xFract="0.63983706"
                           y3="0.62439"
                           yFract="0.13921367"
                           z3="5.50853"
                           zFract="0.2480973"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94597"
                           xFract="0.63751003"
                           y3="2.86947"
                           yFract="0.63977552"
                           z3="5.73519"
                           zFract="0.25134787"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25466"
                           xFract="0.28963013"
                           y3="1.31693"
                           yFract="0.29362202"
                           z3="7.45202"
                           zFract="0.34265442"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55862"
                           xFract="0.29463448"
                           y3="3.54171"
                           yFract="0.7896578"
                           z3="7.73045"
                           zFract="0.34830406"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83503"
                           xFract="0.78647265"
                           y3="1.3351"
                           yFract="0.29767319"
                           z3="7.73203"
                           zFract="0.34838075"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11144"
                           xFract="0.78731693"
                           y3="3.54938"
                           yFract="0.7913679"
                           z3="7.8903"
                           zFract="0.34846192"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.66683"
                           xFract="0.36609155"
                           y3="1.34595"
                           yFract="0.30009231"
                           z3="11.99651"
                           zFract="0.55568748"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98861"
                           xFract="0.93179517"
                           y3="2.03469"
                           yFract="0.45365341"
                           z3="12.66312"
                           zFract="0.57638256"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.35116"
                           xFract="0.94825883"
                           y3="4.25828"
                           yFract="0.94942387"
                           z3="9.86505"
                           zFract="0.43680941"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.58">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06857"
                           xFract="0.1373028"
                           y3="0.62382"
                           yFract="0.13908658"
                           z3="5.34996"
                           zFract="0.2481232"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3628"
                           xFract="0.13733297"
                           y3="2.87645"
                           yFract="0.64133178"
                           z3="5.51034"
                           zFract="0.2481884"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66821"
                           xFract="0.63987544"
                           y3="0.62394"
                           yFract="0.13911333"
                           z3="5.51041"
                           zFract="0.24818686"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94603"
                           xFract="0.63766823"
                           y3="2.86815"
                           yFract="0.63948122"
                           z3="5.73845"
                           zFract="0.25150361"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25492"
                           xFract="0.28980479"
                           y3="1.31581"
                           yFract="0.29337231"
                           z3="7.45594"
                           zFract="0.34284037"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55994"
                           xFract="0.29505293"
                           y3="3.54024"
                           yFract="0.78933005"
                           z3="7.73392"
                           zFract="0.34846632"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83549"
                           xFract="0.7865116"
                           y3="1.33555"
                           yFract="0.29777353"
                           z3="7.73476"
                           zFract="0.34850739"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11073"
                           xFract="0.78736514"
                           y3="3.54771"
                           yFract="0.79099556"
                           z3="7.89368"
                           zFract="0.34862613"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.6552"
                           xFract="0.36427516"
                           y3="1.34206"
                           yFract="0.29922499"
                           z3="11.99246"
                           zFract="0.55553658"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98668"
                           xFract="0.93159197"
                           y3="2.03316"
                           yFract="0.45331229"
                           z3="12.66951"
                           zFract="0.57669197"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.35118"
                           xFract="0.94833155"
                           y3="4.25766"
                           yFract="0.94928564"
                           z3="9.87124"
                           zFract="0.43710224"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06862"
                           xFract="0.13734801"
                           y3="0.6235"
                           yFract="0.13901523"
                           z3="5.3502"
                           zFract="0.24813491"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36285"
                           xFract="0.13735152"
                           y3="2.87637"
                           yFract="0.64131394"
                           z3="5.51072"
                           zFract="0.2482063"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66848"
                           xFract="0.63997318"
                           y3="0.62353"
                           yFract="0.13902192"
                           z3="5.51079"
                           zFract="0.24820468"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94606"
                           xFract="0.63772845"
                           y3="2.86766"
                           yFract="0.63937197"
                           z3="5.7399"
                           zFract="0.25157271"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25505"
                           xFract="0.289901"
                           y3="1.31517"
                           yFract="0.29322961"
                           z3="7.45759"
                           zFract="0.34291886"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56059"
                           xFract="0.29524857"
                           y3="3.53961"
                           yFract="0.78918959"
                           z3="7.73498"
                           zFract="0.34851547"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83572"
                           xFract="0.78653163"
                           y3="1.33577"
                           yFract="0.29782258"
                           z3="7.7356"
                           zFract="0.34854596"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11032"
                           xFract="0.78737695"
                           y3="3.54689"
                           yFract="0.79081273"
                           z3="7.89486"
                           zFract="0.34868432"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.65181"
                           xFract="0.36390076"
                           y3="1.33953"
                           yFract="0.29866091"
                           z3="11.99022"
                           zFract="0.55544497"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9838"
                           xFract="0.93103407"
                           y3="2.03317"
                           yFract="0.45331452"
                           z3="12.67279"
                           zFract="0.57685491"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.35105"
                           xFract="0.9483353"
                           y3="4.2574"
                           yFract="0.94922767"
                           z3="9.87441"
                           zFract="0.43725252"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06876"
                           xFract="0.13748391"
                           y3="0.62252"
                           yFract="0.13879673"
                           z3="5.3509"
                           zFract="0.24816915"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3630"
                           xFract="0.13740829"
                           y3="2.87612"
                           yFract="0.6412582"
                           z3="5.51187"
                           zFract="0.24826051"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66928"
                           xFract="0.64026223"
                           y3="0.62232"
                           yFract="0.13875214"
                           z3="5.51194"
                           zFract="0.24825862"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94615"
                           xFract="0.637908"
                           y3="2.8662"
                           yFract="0.63904645"
                           z3="5.74427"
                           zFract="0.25178093"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25542"
                           xFract="0.29018688"
                           y3="1.31324"
                           yFract="0.2927993"
                           z3="7.46256"
                           zFract="0.34315535"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56255"
                           xFract="0.29583629"
                           y3="3.53773"
                           yFract="0.78877042"
                           z3="7.73814"
                           zFract="0.34866195"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83641"
                           xFract="0.78659173"
                           y3="1.33643"
                           yFract="0.29796973"
                           z3="7.73811"
                           zFract="0.34866121"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1091"
                           xFract="0.78741541"
                           y3="3.54442"
                           yFract="0.79026202"
                           z3="7.89838"
                           zFract="0.34885793"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.64164"
                           xFract="0.36277757"
                           y3="1.33194"
                           yFract="0.29696864"
                           z3="11.98351"
                           zFract="0.55517062"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97516"
                           xFract="0.92935926"
                           y3="2.03321"
                           yFract="0.45332343"
                           z3="12.68262"
                           zFract="0.57734326"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.35067"
                           xFract="0.94834957"
                           y3="4.25661"
                           yFract="0.94905153"
                           z3="9.88391"
                           zFract="0.43770285"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06879"
                           xFract="0.13751526"
                           y3="0.62229"
                           yFract="0.13874545"
                           z3="5.35106"
                           zFract="0.24817699"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36303"
                           xFract="0.13742075"
                           y3="2.87606"
                           yFract="0.64124483"
                           z3="5.51213"
                           zFract="0.24827278"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66946"
                           xFract="0.64032812"
                           y3="0.62204"
                           yFract="0.13868971"
                           z3="5.51221"
                           zFract="0.2482713"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94617"
                           xFract="0.63794963"
                           y3="2.86586"
                           yFract="0.63897064"
                           z3="5.74527"
                           zFract="0.25182859"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25551"
                           xFract="0.29025315"
                           y3="1.3128"
                           yFract="0.2927012"
                           z3="7.4637"
                           zFract="0.34320958"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56299"
                           xFract="0.29596911"
                           y3="3.5373"
                           yFract="0.78867455"
                           z3="7.73887"
                           zFract="0.34869582"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83657"
                           xFract="0.78660489"
                           y3="1.33659"
                           yFract="0.2980054"
                           z3="7.73868"
                           zFract="0.34868736"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10882"
                           xFract="0.78742347"
                           y3="3.54386"
                           yFract="0.79013716"
                           z3="7.89919"
                           zFract="0.34889786"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.63931"
                           xFract="0.36252147"
                           y3="1.33019"
                           yFract="0.29657846"
                           z3="11.98197"
                           zFract="0.55510765"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97317"
                           xFract="0.92897343"
                           y3="2.03322"
                           yFract="0.45332566"
                           z3="12.68488"
                           zFract="0.57745554"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.35059"
                           xFract="0.9483541"
                           y3="4.25643"
                           yFract="0.9490114"
                           z3="9.88609"
                           zFract="0.43780617"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06876"
                           xFract="0.13759831"
                           y3="0.62149"
                           yFract="0.13856708"
                           z3="5.35111"
                           zFract="0.24818077"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36332"
                           xFract="0.13744794"
                           y3="2.87632"
                           yFract="0.6413028"
                           z3="5.51238"
                           zFract="0.2482833"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66993"
                           xFract="0.64050006"
                           y3="0.62131"
                           yFract="0.13852695"
                           z3="5.51248"
                           zFract="0.24828389"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9463"
                           xFract="0.63802474"
                           y3="2.86541"
                           yFract="0.63887031"
                           z3="5.74633"
                           zFract="0.25187895"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25567"
                           xFract="0.29040292"
                           y3="1.31173"
                           yFract="0.29246263"
                           z3="7.46536"
                           zFract="0.34328917"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56239"
                           xFract="0.29585978"
                           y3="3.53724"
                           yFract="0.78866117"
                           z3="7.74051"
                           zFract="0.34877498"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83684"
                           xFract="0.78684145"
                           y3="1.33493"
                           yFract="0.29763529"
                           z3="7.74031"
                           zFract="0.34876621"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10955"
                           xFract="0.78763235"
                           y3="3.54325"
                           yFract="0.79000116"
                           z3="7.90119"
                           zFract="0.34899107"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.6326"
                           xFract="0.36163738"
                           y3="1.32647"
                           yFract="0.29574905"
                           z3="11.97842"
                           zFract="0.55496585"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96949"
                           xFract="0.92831529"
                           y3="2.03274"
                           yFract="0.45321864"
                           z3="12.69019"
                           zFract="0.57771733"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.35062"
                           xFract="0.94836989"
                           y3="4.25634"
                           yFract="0.94899133"
                           z3="9.88906"
                           zFract="0.43794627"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.63">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06867"
                           xFract="0.13784857"
                           y3="0.61908"
                           yFract="0.13802975"
                           z3="5.35126"
                           zFract="0.24819213"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36418"
                           xFract="0.13752646"
                           y3="2.87711"
                           yFract="0.64147893"
                           z3="5.51311"
                           zFract="0.24831392"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67131"
                           xFract="0.6410123"
                           y3="0.6191"
                           yFract="0.13803421"
                           z3="5.51331"
                           zFract="0.24832273"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94667"
                           xFract="0.63824953"
                           y3="2.86403"
                           yFract="0.63856262"
                           z3="5.74949"
                           zFract="0.25202918"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25617"
                           xFract="0.29085609"
                           y3="1.30852"
                           yFract="0.29174693"
                           z3="7.47034"
                           zFract="0.34352789"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56059"
                           xFract="0.29552955"
                           y3="3.53708"
                           yFract="0.7886255"
                           z3="7.74544"
                           zFract="0.34901288"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83765"
                           xFract="0.78754892"
                           y3="1.32997"
                           yFract="0.29652941"
                           z3="7.7452"
                           zFract="0.34900271"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11172"
                           xFract="0.78825512"
                           y3="3.54142"
                           yFract="0.78959314"
                           z3="7.90719"
                           zFract="0.34927077"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.61244"
                           xFract="0.35897932"
                           y3="1.31531"
                           yFract="0.29326083"
                           z3="11.96776"
                           zFract="0.55454004"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.95843"
                           xFract="0.92633589"
                           y3="2.03131"
                           yFract="0.45289981"
                           z3="12.70612"
                           zFract="0.57850272"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.35073"
                           xFract="0.94842003"
                           y3="4.25608"
                           yFract="0.94893336"
                           z3="9.89798"
                           zFract="0.43836696"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.64">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0685"
                           xFract="0.13835213"
                           y3="0.61425"
                           yFract="0.13695286"
                           z3="5.35156"
                           zFract="0.24821483"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3659"
                           xFract="0.13768462"
                           y3="2.87868"
                           yFract="0.64182898"
                           z3="5.51459"
                           zFract="0.24837611"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67409"
                           xFract="0.64203843"
                           y3="0.6147"
                           yFract="0.13705319"
                           z3="5.51495"
                           zFract="0.24839939"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94741"
                           xFract="0.63869913"
                           y3="2.86127"
                           yFract="0.63794726"
                           z3="5.75582"
                           zFract="0.25233011"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25717"
                           xFract="0.29176133"
                           y3="1.30211"
                           yFract="0.29031776"
                           z3="7.48031"
                           zFract="0.34400579"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55699"
                           xFract="0.29486911"
                           y3="3.53676"
                           yFract="0.78855415"
                           z3="7.75529"
                           zFract="0.34948823"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83926"
                           xFract="0.78896192"
                           y3="1.32005"
                           yFract="0.29431765"
                           z3="7.75498"
                           zFract="0.34947576"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11605"
                           xFract="0.78949761"
                           y3="3.53777"
                           yFract="0.78877934"
                           z3="7.91919"
                           zFract="0.34983016"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.57214"
                           xFract="0.35366707"
                           y3="1.29299"
                           yFract="0.28828437"
                           z3="11.94644"
                           zFract="0.55368838"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9363"
                           xFract="0.92237626"
                           y3="2.02844"
                           yFract="0.45225992"
                           z3="12.73799"
                           zFract="0.58007403"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.35096"
                           xFract="0.94852114"
                           y3="4.25557"
                           yFract="0.94881965"
                           z3="9.9158"
                           zFract="0.43920735"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.65">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0686"
                           xFract="0.13804494"
                           y3="0.61719"
                           yFract="0.13760836"
                           z3="5.35138"
                           zFract="0.24820114"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36485"
                           xFract="0.13758825"
                           y3="2.87772"
                           yFract="0.64161494"
                           z3="5.51369"
                           zFract="0.24833831"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6724"
                           xFract="0.64141295"
                           y3="0.61739"
                           yFract="0.13765295"
                           z3="5.51395"
                           zFract="0.24835262"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94696"
                           xFract="0.63842555"
                           y3="2.86295"
                           yFract="0.63832183"
                           z3="5.75196"
                           zFract="0.2521466"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25656"
                           xFract="0.29120914"
                           y3="1.30602"
                           yFract="0.29118953"
                           z3="7.47423"
                           zFract="0.34371435"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55919"
                           xFract="0.29527333"
                           y3="3.53695"
                           yFract="0.78859651"
                           z3="7.74928"
                           zFract="0.3491982"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83828"
                           xFract="0.78809942"
                           y3="1.32611"
                           yFract="0.29566879"
                           z3="7.74902"
                           zFract="0.34918745"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11341"
                           xFract="0.78873955"
                           y3="3.5400"
                           yFract="0.78927654"
                           z3="7.91187"
                           zFract="0.34948892"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.59673"
                           xFract="0.35690837"
                           y3="1.30661"
                           yFract="0.29132108"
                           z3="11.95945"
                           zFract="0.55420809"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9498"
                           xFract="0.92479185"
                           y3="2.03019"
                           yFract="0.4526501"
                           z3="12.71855"
                           zFract="0.57911556"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.35082"
                           xFract="0.94845965"
                           y3="4.25588"
                           yFract="0.94888877"
                           z3="9.90493"
                           zFract="0.43869472"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.66">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06985"
                           xFract="0.13828216"
                           y3="0.61723"
                           yFract="0.13761728"
                           z3="5.35292"
                           zFract="0.24827008"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36529"
                           xFract="0.13790432"
                           y3="2.87564"
                           yFract="0.64115118"
                           z3="5.51562"
                           zFract="0.24843152"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67161"
                           xFract="0.64128132"
                           y3="0.6172"
                           yFract="0.13761059"
                           z3="5.51551"
                           zFract="0.24842877"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94766"
                           xFract="0.63863862"
                           y3="2.86225"
                           yFract="0.63816576"
                           z3="5.75313"
                           zFract="0.25220092"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25712"
                           xFract="0.29144624"
                           y3="1.30486"
                           yFract="0.2909309"
                           z3="7.4729"
                           zFract="0.34365197"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55796"
                           xFract="0.29514216"
                           y3="3.53599"
                           yFract="0.78838247"
                           z3="7.75139"
                           zFract="0.34930283"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83835"
                           xFract="0.78844836"
                           y3="1.32309"
                           yFract="0.29499545"
                           z3="7.75131"
                           zFract="0.34930027"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11478"
                           xFract="0.7891599"
                           y3="3.5386"
                           yFract="0.7889644"
                           z3="7.91419"
                           zFract="0.34959669"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.58044"
                           xFract="0.35440986"
                           y3="1.30075"
                           yFract="0.29001454"
                           z3="11.95339"
                           zFract="0.55397916"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.94489"
                           xFract="0.92411359"
                           y3="2.02775"
                           yFract="0.45210608"
                           z3="12.72802"
                           zFract="0.57958031"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.35126"
                           xFract="0.94853249"
                           y3="4.25599"
                           yFract="0.9489133"
                           z3="9.90639"
                           zFract="0.43876211"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.67">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07082"
                           xFract="0.13846636"
                           y3="0.61726"
                           yFract="0.13762397"
                           z3="5.35411"
                           zFract="0.24832334"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36563"
                           xFract="0.13814886"
                           y3="2.87403"
                           yFract="0.64079222"
                           z3="5.51712"
                           zFract="0.24850395"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67101"
                           xFract="0.64118087"
                           y3="0.61706"
                           yFract="0.13757937"
                           z3="5.51673"
                           zFract="0.24848826"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9482"
                           xFract="0.6388041"
                           y3="2.8617"
                           yFract="0.63804313"
                           z3="5.75405"
                           zFract="0.25224366"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25756"
                           xFract="0.29163237"
                           y3="1.30395"
                           yFract="0.29072801"
                           z3="7.47186"
                           zFract="0.34360318"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55701"
                           xFract="0.29504179"
                           y3="3.53524"
                           yFract="0.78821525"
                           z3="7.75302"
                           zFract="0.34938368"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83841"
                           xFract="0.78871984"
                           y3="1.32075"
                           yFract="0.29447373"
                           z3="7.75308"
                           zFract="0.34938746"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11584"
                           xFract="0.78948367"
                           y3="3.53753"
                           yFract="0.78872583"
                           z3="7.91599"
                           zFract="0.34968029"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.56781"
                           xFract="0.35247345"
                           y3="1.2962"
                           yFract="0.28900007"
                           z3="11.94869"
                           zFract="0.5538016"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.94108"
                           xFract="0.92358803"
                           y3="2.02585"
                           yFract="0.45168245"
                           z3="12.73537"
                           zFract="0.57994103"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.3516"
                           xFract="0.94858934"
                           y3="4.25607"
                           yFract="0.94893113"
                           z3="9.90752"
                           zFract="0.43881427"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.68">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07147"
                           xFract="0.13857981"
                           y3="0.61737"
                           yFract="0.13764849"
                           z3="5.35509"
                           zFract="0.24836748"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36592"
                           xFract="0.13834487"
                           y3="2.87277"
                           yFract="0.64051129"
                           z3="5.51823"
                           zFract="0.24855755"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67064"
                           xFract="0.64111378"
                           y3="0.61702"
                           yFract="0.13757046"
                           z3="5.51761"
                           zFract="0.24853088"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94863"
                           xFract="0.63893055"
                           y3="2.86131"
                           yFract="0.63795618"
                           z3="5.75472"
                           zFract="0.25227466"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25789"
                           xFract="0.29175726"
                           y3="1.3034"
                           yFract="0.29060538"
                           z3="7.47043"
                           zFract="0.34353572"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55684"
                           xFract="0.29512665"
                           y3="3.53418"
                           yFract="0.78797892"
                           z3="7.75373"
                           zFract="0.34941942"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83831"
                           xFract="0.78881824"
                           y3="1.31969"
                           yFract="0.29423739"
                           z3="7.75391"
                           zFract="0.34942865"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11617"
                           xFract="0.78966852"
                           y3="3.53644"
                           yFract="0.78848281"
                           z3="7.91674"
                           zFract="0.34971652"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.55987"
                           xFract="0.35143597"
                           y3="1.29172"
                           yFract="0.28800121"
                           z3="11.94454"
                           zFract="0.55363632"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.93592"
                           xFract="0.92267819"
                           y3="2.02506"
                           yFract="0.45150631"
                           z3="12.74144"
                           zFract="0.58024344"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.3519"
                           xFract="0.94862957"
                           y3="4.25623"
                           yFract="0.94896681"
                           z3="9.90771"
                           zFract="0.4388221"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.69">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07342"
                           xFract="0.13892015"
                           y3="0.6177"
                           yFract="0.13772207"
                           z3="5.35802"
                           zFract="0.24849945"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3668"
                           xFract="0.13893592"
                           y3="2.86898"
                           yFract="0.63966627"
                           z3="5.52154"
                           zFract="0.24871741"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66953"
                           xFract="0.64091585"
                           y3="0.61687"
                           yFract="0.13753701"
                           z3="5.52026"
                           zFract="0.24865928"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94989"
                           xFract="0.63930409"
                           y3="2.86014"
                           yFract="0.63769531"
                           z3="5.75676"
                           zFract="0.25236916"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25888"
                           xFract="0.29212968"
                           y3="1.30177"
                           yFract="0.29024196"
                           z3="7.46613"
                           zFract="0.34333285"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55634"
                           xFract="0.29538316"
                           y3="3.5310"
                           yFract="0.78726991"
                           z3="7.75586"
                           zFract="0.3495266"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83802"
                           xFract="0.78911646"
                           y3="1.3165"
                           yFract="0.29352615"
                           z3="7.7564"
                           zFract="0.34955222"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11716"
                           xFract="0.79022087"
                           y3="3.53319"
                           yFract="0.78775819"
                           z3="7.9190"
                           zFract="0.34982565"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.53606"
                           xFract="0.34832437"
                           y3="1.27829"
                           yFract="0.28500687"
                           z3="11.9321"
                           zFract="0.55314091"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.92046"
                           xFract="0.91995143"
                           y3="2.0227"
                           yFract="0.45098013"
                           z3="12.75966"
                           zFract="0.58115105"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.35281"
                           xFract="0.94875441"
                           y3="4.25669"
                           yFract="0.94906937"
                           z3="9.90828"
                           zFract="0.43884558"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.70">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0726"
                           xFract="0.13883048"
                           y3="0.61708"
                           yFract="0.13758383"
                           z3="5.35766"
                           zFract="0.24848588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36709"
                           xFract="0.13888981"
                           y3="2.8699"
                           yFract="0.6398714"
                           z3="5.52084"
                           zFract="0.24868203"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67069"
                           xFract="0.64121008"
                           y3="0.61624"
                           yFract="0.13739655"
                           z3="5.51968"
                           zFract="0.24862964"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94999"
                           xFract="0.63933897"
                           y3="2.8600"
                           yFract="0.6376641"
                           z3="5.75699"
                           zFract="0.25237995"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25887"
                           xFract="0.29217217"
                           y3="1.30137"
                           yFract="0.29015277"
                           z3="7.46613"
                           zFract="0.34333354"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55747"
                           xFract="0.29572935"
                           y3="3.52985"
                           yFract="0.7870135"
                           z3="7.75525"
                           zFract="0.3494965"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83781"
                           xFract="0.78896702"
                           y3="1.31748"
                           yFract="0.29374465"
                           z3="7.75568"
                           zFract="0.34951724"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11621"
                           xFract="0.79012828"
                           y3="3.53237"
                           yFract="0.78757536"
                           z3="7.91828"
                           zFract="0.34979581"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.53253"
                           xFract="0.34791958"
                           y3="1.27579"
                           yFract="0.28444947"
                           z3="11.93007"
                           zFract="0.55305956"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.91749"
                           xFract="0.91940167"
                           y3="2.02248"
                           yFract="0.45093108"
                           z3="12.76206"
                           zFract="0.58127315"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.35271"
                           xFract="0.94872619"
                           y3="4.25677"
                           yFract="0.9490872"
                           z3="9.90796"
                           zFract="0.43883065"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.71">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07048"
                           xFract="0.13860165"
                           y3="0.61545"
                           yFract="0.13722041"
                           z3="5.35674"
                           zFract="0.24845134"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36783"
                           xFract="0.13876633"
                           y3="2.8723"
                           yFract="0.6404065"
                           z3="5.51901"
                           zFract="0.2485896"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67369"
                           xFract="0.64197554"
                           y3="0.61457"
                           yFract="0.1370242"
                           z3="5.51815"
                           zFract="0.24855164"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95026"
                           xFract="0.63943226"
                           y3="2.85963"
                           yFract="0.6375816"
                           z3="5.7576"
                           zFract="0.25240855"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25882"
                           xFract="0.29227801"
                           y3="1.30033"
                           yFract="0.28992089"
                           z3="7.46614"
                           zFract="0.3433359"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56043"
                           xFract="0.29663479"
                           y3="3.52685"
                           yFract="0.78634462"
                           z3="7.75365"
                           zFract="0.34941753"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83726"
                           xFract="0.78857637"
                           y3="1.32004"
                           yFract="0.29431543"
                           z3="7.7538"
                           zFract="0.34942591"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11375"
                           xFract="0.78989147"
                           y3="3.53022"
                           yFract="0.787096"
                           z3="7.91641"
                           zFract="0.34971833"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.52332"
                           xFract="0.34686314"
                           y3="1.26927"
                           yFract="0.28299577"
                           z3="11.9248"
                           zFract="0.55284854"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.90973"
                           xFract="0.91796252"
                           y3="2.02193"
                           yFract="0.45080845"
                           z3="12.76831"
                           zFract="0.58159114"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.35243"
                           xFract="0.94864763"
                           y3="4.25699"
                           yFract="0.94913625"
                           z3="9.90715"
                           zFract="0.4387929"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.72">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06967"
                           xFract="0.13852835"
                           y3="0.6147"
                           yFract="0.13705319"
                           z3="5.35566"
                           zFract="0.24840401"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36815"
                           xFract="0.1387038"
                           y3="2.87342"
                           yFract="0.64065621"
                           z3="5.51736"
                           zFract="0.24850901"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6749"
                           xFract="0.64228166"
                           y3="0.61392"
                           yFract="0.13687928"
                           z3="5.51676"
                           zFract="0.24848369"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95044"
                           xFract="0.63947372"
                           y3="2.85957"
                           yFract="0.63756823"
                           z3="5.75659"
                           zFract="0.25236051"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25858"
                           xFract="0.29229159"
                           y3="1.29979"
                           yFract="0.2898005"
                           z3="7.46598"
                           zFract="0.34332995"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56143"
                           xFract="0.29693251"
                           y3="3.52591"
                           yFract="0.78613504"
                           z3="7.75253"
                           zFract="0.34936341"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83709"
                           xFract="0.78846465"
                           y3="1.32075"
                           yFract="0.29447373"
                           z3="7.75229"
                           zFract="0.34935402"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11302"
                           xFract="0.78980143"
                           y3="3.52976"
                           yFract="0.78699344"
                           z3="7.91495"
                           zFract="0.34965237"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.51528"
                           xFract="0.34560753"
                           y3="1.26658"
                           yFract="0.28239601"
                           z3="11.92303"
                           zFract="0.55279278"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.90846"
                           xFract="0.91791247"
                           y3="2.02017"
                           yFract="0.45041604"
                           z3="12.76972"
                           zFract="0.58166423"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.35202"
                           xFract="0.94855614"
                           y3="4.2571"
                           yFract="0.94916078"
                           z3="9.90497"
                           zFract="0.43869111"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.73">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0693"
                           xFract="0.13849569"
                           y3="0.61435"
                           yFract="0.13697515"
                           z3="5.35518"
                           zFract="0.24838303"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3683"
                           xFract="0.13867727"
                           y3="2.87392"
                           yFract="0.64076769"
                           z3="5.5166"
                           zFract="0.24847191"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67545"
                           xFract="0.64242131"
                           y3="0.61362"
                           yFract="0.13681239"
                           z3="5.51612"
                           zFract="0.24845243"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95052"
                           xFract="0.63949252"
                           y3="2.85954"
                           yFract="0.63756154"
                           z3="5.75613"
                           zFract="0.25233864"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25847"
                           xFract="0.29229809"
                           y3="1.29954"
                           yFract="0.28974476"
                           z3="7.46591"
                           zFract="0.34332738"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56188"
                           xFract="0.29706727"
                           y3="3.52548"
                           yFract="0.78603917"
                           z3="7.75202"
                           zFract="0.34933878"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83701"
                           xFract="0.78841364"
                           y3="1.32107"
                           yFract="0.29454507"
                           z3="7.7516"
                           zFract="0.34932118"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11269"
                           xFract="0.78976096"
                           y3="3.52955"
                           yFract="0.78694661"
                           z3="7.91428"
                           zFract="0.34962208"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.51162"
                           xFract="0.34503545"
                           y3="1.26536"
                           yFract="0.282124"
                           z3="11.92223"
                           zFract="0.55276766"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.90789"
                           xFract="0.91789001"
                           y3="2.01938"
                           yFract="0.4502399"
                           z3="12.77036"
                           zFract="0.58169737"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.35184"
                           xFract="0.94851579"
                           y3="4.25715"
                           yFract="0.94917193"
                           z3="9.90397"
                           zFract="0.4386444"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0697"
                           xFract="0.1385808"
                           y3="0.61428"
                           yFract="0.13695955"
                           z3="5.35414"
                           zFract="0.24833296"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36845"
                           xFract="0.13875069"
                           y3="2.87352"
                           yFract="0.64067851"
                           z3="5.51524"
                           zFract="0.24840802"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6751"
                           xFract="0.64233587"
                           y3="0.61378"
                           yFract="0.13684807"
                           z3="5.51496"
                           zFract="0.24839848"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9507"
                           xFract="0.63951732"
                           y3="2.85963"
                           yFract="0.6375816"
                           z3="5.75396"
                           zFract="0.25223566"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25814"
                           xFract="0.29226761"
                           y3="1.29924"
                           yFract="0.28967787"
                           z3="7.46486"
                           zFract="0.34327933"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56156"
                           xFract="0.29698874"
                           y3="3.52563"
                           yFract="0.78607261"
                           z3="7.75077"
                           zFract="0.34928052"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83711"
                           xFract="0.7885085"
                           y3="1.32039"
                           yFract="0.29439346"
                           z3="7.75006"
                           zFract="0.34924942"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11333"
                           xFract="0.78984248"
                           y3="3.52993"
                           yFract="0.78703134"
                           z3="7.91273"
                           zFract="0.34954652"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.50672"
                           xFract="0.34446019"
                           y3="1.26201"
                           yFract="0.28137709"
                           z3="11.92047"
                           zFract="0.55270441"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.90466"
                           xFract="0.91734108"
                           y3="2.0187"
                           yFract="0.45008829"
                           z3="12.77106"
                           zFract="0.58174083"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.35116"
                           xFract="0.94838322"
                           y3="4.25716"
                           yFract="0.94917416"
                           z3="9.90073"
                           zFract="0.43849358"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.75">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0709"
                           xFract="0.13883611"
                           y3="0.61407"
                           yFract="0.13691272"
                           z3="5.35101"
                           zFract="0.24818227"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36888"
                           xFract="0.1389671"
                           y3="2.87232"
                           yFract="0.64041096"
                           z3="5.51116"
                           zFract="0.24821641"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67406"
                           xFract="0.64208039"
                           y3="0.61427"
                           yFract="0.13695732"
                           z3="5.51146"
                           zFract="0.24823564"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95124"
                           xFract="0.6395884"
                           y3="2.85993"
                           yFract="0.63764849"
                           z3="5.74743"
                           zFract="0.25192571"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25715"
                           xFract="0.29217395"
                           y3="1.29836"
                           yFract="0.28948166"
                           z3="7.46172"
                           zFract="0.3431356"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56061"
                           xFract="0.2967551"
                           y3="3.52608"
                           yFract="0.78617295"
                           z3="7.74705"
                           zFract="0.34910711"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83742"
                           xFract="0.788795"
                           y3="1.31835"
                           yFract="0.29393862"
                           z3="7.74545"
                           zFract="0.34903457"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11524"
                           xFract="0.79008735"
                           y3="3.53105"
                           yFract="0.78728105"
                           z3="7.90809"
                           zFract="0.34932036"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.49201"
                           xFract="0.34273361"
                           y3="1.25195"
                           yFract="0.27913411"
                           z3="11.9152"
                           zFract="0.55251518"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.89497"
                           xFract="0.91569318"
                           y3="2.01667"
                           yFract="0.44963568"
                           z3="12.77315"
                           zFract="0.58187072"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.34912"
                           xFract="0.94798772"
                           y3="4.25717"
                           yFract="0.94917639"
                           z3="9.8910"
                           zFract="0.43804068"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.76">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0733"
                           xFract="0.13934675"
                           y3="0.61365"
                           yFract="0.13681908"
                           z3="5.34477"
                           zFract="0.24788183"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36975"
                           xFract="0.13940296"
                           y3="2.86991"
                           yFract="0.63987363"
                           z3="5.50301"
                           zFract="0.24783366"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67198"
                           xFract="0.64156942"
                           y3="0.61525"
                           yFract="0.13717582"
                           z3="5.50446"
                           zFract="0.24790996"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95232"
                           xFract="0.63973278"
                           y3="2.86051"
                           yFract="0.63777781"
                           z3="5.73438"
                           zFract="0.25130632"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25516"
                           xFract="0.2919858"
                           y3="1.29659"
                           yFract="0.28908703"
                           z3="7.45543"
                           zFract="0.34284773"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55869"
                           xFract="0.29628285"
                           y3="3.52699"
                           yFract="0.78637584"
                           z3="7.73959"
                           zFract="0.34875939"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83803"
                           xFract="0.78936495"
                           y3="1.31428"
                           yFract="0.29303118"
                           z3="7.73622"
                           zFract="0.34860442"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11906"
                           xFract="0.79057487"
                           y3="3.53331"
                           yFract="0.78778494"
                           z3="7.89879"
                           zFract="0.34886707"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.4626"
                           xFract="0.33928126"
                           y3="1.23184"
                           yFract="0.2746504"
                           z3="11.90466"
                           zFract="0.55213667"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.8756"
                           xFract="0.91239819"
                           y3="2.01262"
                           yFract="0.4487327"
                           z3="12.77733"
                           zFract="0.58213046"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.34503"
                           xFract="0.94719256"
                           y3="4.25721"
                           yFract="0.94918531"
                           z3="9.87154"
                           zFract="0.43713489"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.77">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07181"
                           xFract="0.13902981"
                           y3="0.61391"
                           yFract="0.13687705"
                           z3="5.34863"
                           zFract="0.2480677"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36921"
                           xFract="0.13913308"
                           y3="2.8714"
                           yFract="0.64020584"
                           z3="5.50806"
                           zFract="0.24807083"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67327"
                           xFract="0.64188546"
                           y3="0.61465"
                           yFract="0.13704204"
                           z3="5.50879"
                           zFract="0.24811139"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95165"
                           xFract="0.63964323"
                           y3="2.86015"
                           yFract="0.63769754"
                           z3="5.74246"
                           zFract="0.25168983"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25639"
                           xFract="0.29210254"
                           y3="1.29768"
                           yFract="0.28933005"
                           z3="7.45932"
                           zFract="0.34302577"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55988"
                           xFract="0.2965751"
                           y3="3.52643"
                           yFract="0.78625098"
                           z3="7.74421"
                           zFract="0.34897473"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83765"
                           xFract="0.78901161"
                           y3="1.3168"
                           yFract="0.29359304"
                           z3="7.74193"
                           zFract="0.34887053"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1167"
                           xFract="0.7902741"
                           y3="3.53191"
                           yFract="0.7874728"
                           z3="7.90455"
                           zFract="0.3491478"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.48081"
                           xFract="0.34141906"
                           y3="1.24429"
                           yFract="0.27742625"
                           z3="11.91119"
                           zFract="0.55237122"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.88759"
                           xFract="0.91443744"
                           y3="2.01513"
                           yFract="0.44929233"
                           z3="12.77474"
                           zFract="0.58196956"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.34756"
                           xFract="0.9476839"
                           y3="4.25719"
                           yFract="0.94918085"
                           z3="9.88359"
                           zFract="0.43769577"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.78">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07213"
                           xFract="0.13907724"
                           y3="0.61404"
                           yFract="0.13690604"
                           z3="5.34791"
                           zFract="0.24803261"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36916"
                           xFract="0.13917672"
                           y3="2.87092"
                           yFract="0.64009882"
                           z3="5.5075"
                           zFract="0.24804538"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67289"
                           xFract="0.64178645"
                           y3="0.61488"
                           yFract="0.13709332"
                           z3="5.50813"
                           zFract="0.24808099"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9517"
                           xFract="0.63966179"
                           y3="2.86007"
                           yFract="0.63767971"
                           z3="5.74131"
                           zFract="0.25163559"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25636"
                           xFract="0.29209563"
                           y3="1.29769"
                           yFract="0.28933228"
                           z3="7.45799"
                           zFract="0.34296313"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56017"
                           xFract="0.29666115"
                           y3="3.52616"
                           yFract="0.78619078"
                           z3="7.74215"
                           zFract="0.34887721"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83777"
                           xFract="0.78899372"
                           y3="1.31717"
                           yFract="0.29367553"
                           z3="7.73966"
                           zFract="0.34876254"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11667"
                           xFract="0.79028163"
                           y3="3.53179"
                           yFract="0.78744604"
                           z3="7.90227"
                           zFract="0.34904059"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.47652"
                           xFract="0.34098395"
                           y3="1.24074"
                           yFract="0.27663474"
                           z3="11.90942"
                           zFract="0.55230607"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.88399"
                           xFract="0.91379699"
                           y3="2.01463"
                           yFract="0.44918085"
                           z3="12.77499"
                           zFract="0.58199257"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.34654"
                           xFract="0.9475067"
                           y3="4.25701"
                           yFract="0.94914071"
                           z3="9.8820"
                           zFract="0.43762405"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.79">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07307"
                           xFract="0.13921454"
                           y3="0.61444"
                           yFract="0.13699522"
                           z3="5.34573"
                           zFract="0.24792644"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36901"
                           xFract="0.13930765"
                           y3="2.86948"
                           yFract="0.63977775"
                           z3="5.50583"
                           zFract="0.24796947"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67177"
                           xFract="0.64148995"
                           y3="0.6156"
                           yFract="0.13725385"
                           z3="5.50613"
                           zFract="0.24798872"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95185"
                           xFract="0.63971855"
                           y3="2.85982"
                           yFract="0.63762397"
                           z3="5.73787"
                           zFract="0.25147338"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25629"
                           xFract="0.29208209"
                           y3="1.29769"
                           yFract="0.28933228"
                           z3="7.45397"
                           zFract="0.3427738"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56104"
                           xFract="0.29692153"
                           y3="3.52533"
                           yFract="0.78600573"
                           z3="7.73599"
                           zFract="0.34858565"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83814"
                           xFract="0.78894308"
                           y3="1.31827"
                           yFract="0.29392079"
                           z3="7.73286"
                           zFract="0.34843901"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11661"
                           xFract="0.79031001"
                           y3="3.53143"
                           yFract="0.78736578"
                           z3="7.89545"
                           zFract="0.3487198"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.46362"
                           xFract="0.33967171"
                           y3="1.2301"
                           yFract="0.27426245"
                           z3="11.90413"
                           zFract="0.55211165"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.87316"
                           xFract="0.91186872"
                           y3="2.01314"
                           yFract="0.44884864"
                           z3="12.77574"
                           zFract="0.58206167"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.34348"
                           xFract="0.94697619"
                           y3="4.25646"
                           yFract="0.94901809"
                           z3="9.87721"
                           zFract="0.43740795"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.80">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07496"
                           xFract="0.13949331"
                           y3="0.61522"
                           yFract="0.13716913"
                           z3="5.34138"
                           zFract="0.24771458"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3687"
                           xFract="0.13956647"
                           y3="2.86661"
                           yFract="0.63913786"
                           z3="5.50249"
                           zFract="0.24781768"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66951"
                           xFract="0.64089421"
                           y3="0.61703"
                           yFract="0.13757268"
                           z3="5.50213"
                           zFract="0.24780425"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95214"
                           xFract="0.63983015"
                           y3="2.85932"
                           yFract="0.63751249"
                           z3="5.73098"
                           zFract="0.25114852"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25613"
                           xFract="0.29204894"
                           y3="1.29771"
                           yFract="0.28933674"
                           z3="7.44595"
                           zFract="0.34239608"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56278"
                           xFract="0.29744007"
                           y3="3.52369"
                           yFract="0.78564007"
                           z3="7.72367"
                           zFract="0.34800248"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83889"
                           xFract="0.78884374"
                           y3="1.32047"
                           yFract="0.2944113"
                           z3="7.71926"
                           zFract="0.34779194"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11647"
                           xFract="0.79036402"
                           y3="3.5307"
                           yFract="0.78720302"
                           z3="7.8818"
                           zFract="0.34807784"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.43783"
                           xFract="0.33705026"
                           y3="1.20881"
                           yFract="0.26951564"
                           z3="11.89355"
                           zFract="0.55172278"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.85151"
                           xFract="0.908013"
                           y3="2.01017"
                           yFract="0.44818645"
                           z3="12.77722"
                           zFract="0.58219888"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.33736"
                           xFract="0.94591297"
                           y3="4.25538"
                           yFract="0.94877729"
                           z3="9.86763"
                           zFract="0.43697572"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.81">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07368"
                           xFract="0.13930471"
                           y3="0.61469"
                           yFract="0.13705096"
                           z3="5.34434"
                           zFract="0.24785873"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36891"
                           xFract="0.13939049"
                           y3="2.86856"
                           yFract="0.63957263"
                           z3="5.50476"
                           zFract="0.24792085"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67104"
                           xFract="0.64129773"
                           y3="0.61606"
                           yFract="0.13735641"
                           z3="5.50484"
                           zFract="0.24792923"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95194"
                           xFract="0.63975372"
                           y3="2.85966"
                           yFract="0.63758829"
                           z3="5.73566"
                           zFract="0.25136919"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25624"
                           xFract="0.29207132"
                           y3="1.2977"
                           yFract="0.28933451"
                           z3="7.4514"
                           zFract="0.34265275"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5616"
                           xFract="0.29708755"
                           y3="3.52481"
                           yFract="0.78588979"
                           z3="7.73204"
                           zFract="0.34839866"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83838"
                           xFract="0.78891062"
                           y3="1.31898"
                           yFract="0.29407909"
                           z3="7.72849"
                           zFract="0.34823109"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11656"
                           xFract="0.790327"
                           y3="3.53119"
                           yFract="0.78731227"
                           z3="7.89107"
                           zFract="0.34851383"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.45534"
                           xFract="0.33883061"
                           y3="1.22326"
                           yFract="0.27273741"
                           z3="11.90073"
                           zFract="0.55198665"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.8662"
                           xFract="0.91062866"
                           y3="2.01219"
                           yFract="0.44863683"
                           z3="12.77621"
                           zFract="0.5821055"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.34151"
                           xFract="0.9466331"
                           y3="4.25612"
                           yFract="0.94894228"
                           z3="9.87413"
                           zFract="0.43726898"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.82">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07316"
                           xFract="0.13920196"
                           y3="0.61471"
                           yFract="0.13705542"
                           z3="5.34324"
                           zFract="0.24780833"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36848"
                           xFract="0.13929959"
                           y3="2.86863"
                           yFract="0.63958824"
                           z3="5.50443"
                           zFract="0.24790641"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67111"
                           xFract="0.64131127"
                           y3="0.61606"
                           yFract="0.13735641"
                           z3="5.50388"
                           zFract="0.24788377"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95186"
                           xFract="0.63975825"
                           y3="2.85948"
                           yFract="0.63754816"
                           z3="5.73447"
                           zFract="0.25131361"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2566"
                           xFract="0.29210871"
                           y3="1.29799"
                           yFract="0.28939917"
                           z3="7.44926"
                           zFract="0.34255032"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56222"
                           xFract="0.29725517"
                           y3="3.52438"
                           yFract="0.78579391"
                           z3="7.72778"
                           zFract="0.34819673"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83844"
                           xFract="0.78879339"
                           y3="1.32014"
                           yFract="0.29433772"
                           z3="7.72424"
                           zFract="0.3480286"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11598"
                           xFract="0.79026929"
                           y3="3.5307"
                           yFract="0.78720302"
                           z3="7.88664"
                           zFract="0.34830745"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.44381"
                           xFract="0.33724235"
                           y3="1.21749"
                           yFract="0.27145093"
                           z3="11.8984"
                           zFract="0.5519197"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.86249"
                           xFract="0.91022793"
                           y3="2.00934"
                           yFract="0.44800139"
                           z3="12.7749"
                           zFract="0.5820592"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.33913"
                           xFract="0.94623406"
                           y3="4.25557"
                           yFract="0.94881965"
                           z3="9.87257"
                           zFract="0.43720321"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.83">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07308"
                           xFract="0.13918649"
                           y3="0.61471"
                           yFract="0.13705542"
                           z3="5.34307"
                           zFract="0.24780054"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36841"
                           xFract="0.13928494"
                           y3="2.86864"
                           yFract="0.63959047"
                           z3="5.50439"
                           zFract="0.24790471"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67112"
                           xFract="0.6413132"
                           y3="0.61606"
                           yFract="0.13735641"
                           z3="5.50373"
                           zFract="0.24787667"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95185"
                           xFract="0.63975853"
                           y3="2.85946"
                           yFract="0.6375437"
                           z3="5.73429"
                           zFract="0.25130519"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25666"
                           xFract="0.29211475"
                           y3="1.29804"
                           yFract="0.28941032"
                           z3="7.44894"
                           zFract="0.34253498"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56231"
                           xFract="0.29728034"
                           y3="3.52431"
                           yFract="0.78577831"
                           z3="7.72713"
                           zFract="0.34816594"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83845"
                           xFract="0.78877533"
                           y3="1.32032"
                           yFract="0.29437785"
                           z3="7.7236"
                           zFract="0.34799809"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11589"
                           xFract="0.79025966"
                           y3="3.53063"
                           yFract="0.78718741"
                           z3="7.88597"
                           zFract="0.34827624"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.44206"
                           xFract="0.33700065"
                           y3="1.21662"
                           yFract="0.27125696"
                           z3="11.89805"
                           zFract="0.5519097"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.86193"
                           xFract="0.91016743"
                           y3="2.00891"
                           yFract="0.44790552"
                           z3="12.7747"
                           zFract="0.5820521"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.33877"
                           xFract="0.94617334"
                           y3="4.25549"
                           yFract="0.94880182"
                           z3="9.87234"
                           zFract="0.43719354"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.84">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07207"
                           xFract="0.13901788"
                           y3="0.61447"
                           yFract="0.13700191"
                           z3="5.34302"
                           zFract="0.2478015"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36806"
                           xFract="0.13911732"
                           y3="2.86954"
                           yFract="0.63979113"
                           z3="5.50453"
                           zFract="0.24791082"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67173"
                           xFract="0.64148333"
                           y3="0.61559"
                           yFract="0.13725162"
                           z3="5.50357"
                           zFract="0.24786815"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95167"
                           xFract="0.63971818"
                           y3="2.85951"
                           yFract="0.63755485"
                           z3="5.73431"
                           zFract="0.25130657"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25697"
                           xFract="0.29215358"
                           y3="1.29823"
                           yFract="0.28945268"
                           z3="7.44908"
                           zFract="0.34254037"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56183"
                           xFract="0.29712313"
                           y3="3.52489"
                           yFract="0.78590762"
                           z3="7.72679"
                           zFract="0.34815033"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83831"
                           xFract="0.7887727"
                           y3="1.3201"
                           yFract="0.2943288"
                           z3="7.72374"
                           zFract="0.34800546"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1157"
                           xFract="0.79021738"
                           y3="3.53068"
                           yFract="0.78719856"
                           z3="7.88569"
                           zFract="0.3482635"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.44018"
                           xFract="0.33687375"
                           y3="1.21449"
                           yFract="0.27078205"
                           z3="11.89744"
                           zFract="0.55188992"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.8604"
                           xFract="0.90994827"
                           y3="2.00822"
                           yFract="0.44775168"
                           z3="12.77387"
                           zFract="0.58201853"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.33797"
                           xFract="0.946042"
                           y3="4.25528"
                           yFract="0.94875499"
                           z3="9.87253"
                           zFract="0.43720516"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.85">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06904"
                           xFract="0.13851317"
                           y3="0.61374"
                           yFract="0.13683915"
                           z3="5.34288"
                           zFract="0.24780486"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3670"
                           xFract="0.13861475"
                           y3="2.87222"
                           yFract="0.64038866"
                           z3="5.50497"
                           zFract="0.24793015"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67355"
                           xFract="0.64199401"
                           y3="0.61416"
                           yFract="0.13693279"
                           z3="5.50307"
                           zFract="0.24784171"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95111"
                           xFract="0.63959104"
                           y3="2.85968"
                           yFract="0.63759275"
                           z3="5.73436"
                           zFract="0.25131026"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2579"
                           xFract="0.29226785"
                           y3="1.29882"
                           yFract="0.28958423"
                           z3="7.44949"
                           zFract="0.34255603"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56038"
                           xFract="0.29664844"
                           y3="3.52664"
                           yFract="0.7862978"
                           z3="7.72575"
                           zFract="0.34810255"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83787"
                           xFract="0.78875983"
                           y3="1.31945"
                           yFract="0.29418388"
                           z3="7.72417"
                           zFract="0.34802809"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11513"
                           xFract="0.79009163"
                           y3="3.53082"
                           yFract="0.78722977"
                           z3="7.88484"
                           zFract="0.34822484"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.43452"
                           xFract="0.33649031"
                           y3="1.20809"
                           yFract="0.26935511"
                           z3="11.89558"
                           zFract="0.55182924"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.85582"
                           xFract="0.90929383"
                           y3="2.00614"
                           yFract="0.44728792"
                           z3="12.7714"
                           zFract="0.58191876"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.33556"
                           xFract="0.94564494"
                           y3="4.25466"
                           yFract="0.94861676"
                           z3="9.87311"
                           zFract="0.43724049"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.86">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06761"
                           xFract="0.13827447"
                           y3="0.6134"
                           yFract="0.13676334"
                           z3="5.34281"
                           zFract="0.24780626"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3665"
                           xFract="0.13837703"
                           y3="2.87349"
                           yFract="0.64067182"
                           z3="5.50517"
                           zFract="0.2479389"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67441"
                           xFract="0.64223468"
                           y3="0.61349"
                           yFract="0.13678341"
                           z3="5.50284"
                           zFract="0.2478295"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95085"
                           xFract="0.63953189"
                           y3="2.85976"
                           yFract="0.63761059"
                           z3="5.73439"
                           zFract="0.25131229"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25834"
                           xFract="0.29232293"
                           y3="1.29909"
                           yFract="0.28964442"
                           z3="7.44968"
                           zFract="0.34256327"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5597"
                           xFract="0.2964248"
                           y3="3.52747"
                           yFract="0.78648286"
                           z3="7.72527"
                           zFract="0.3480805"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83766"
                           xFract="0.78875366"
                           y3="1.31914"
                           yFract="0.29411476"
                           z3="7.72437"
                           zFract="0.34803865"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11486"
                           xFract="0.79003166"
                           y3="3.53089"
                           yFract="0.78724538"
                           z3="7.88444"
                           zFract="0.34820664"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.43186"
                           xFract="0.33631035"
                           y3="1.20508"
                           yFract="0.268684"
                           z3="11.89471"
                           zFract="0.55180093"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.85366"
                           xFract="0.90898397"
                           y3="2.00517"
                           yFract="0.44707165"
                           z3="12.77024"
                           zFract="0.58187192"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.33443"
                           xFract="0.94545869"
                           y3="4.25437"
                           yFract="0.9485521"
                           z3="9.87338"
                           zFract="0.43725697"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.87">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06742"
                           xFract="0.13822219"
                           y3="0.61354"
                           yFract="0.13679456"
                           z3="5.34294"
                           zFract="0.2478127"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36626"
                           xFract="0.13832064"
                           y3="2.87358"
                           yFract="0.64069189"
                           z3="5.50524"
                           zFract="0.24794274"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67427"
                           xFract="0.64220762"
                           y3="0.61349"
                           yFract="0.13678341"
                           z3="5.5028"
                           zFract="0.24782802"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95051"
                           xFract="0.63945949"
                           y3="2.85982"
                           yFract="0.63762397"
                           z3="5.7345"
                           zFract="0.25131836"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25854"
                           xFract="0.29233938"
                           y3="1.29929"
                           yFract="0.28968902"
                           z3="7.44965"
                           zFract="0.34256094"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55928"
                           xFract="0.29628807"
                           y3="3.52797"
                           yFract="0.78659434"
                           z3="7.72537"
                           zFract="0.34808559"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83749"
                           xFract="0.78872745"
                           y3="1.31908"
                           yFract="0.29410138"
                           z3="7.72491"
                           zFract="0.3480647"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11454"
                           xFract="0.78996646"
                           y3="3.53092"
                           yFract="0.78725207"
                           z3="7.88467"
                           zFract="0.34821836"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.43004"
                           xFract="0.33617728"
                           y3="1.20311"
                           yFract="0.26824477"
                           z3="11.8942"
                           zFract="0.55178542"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.85229"
                           xFract="0.90881129"
                           y3="2.00434"
                           yFract="0.44688659"
                           z3="12.76907"
                           zFract="0.5818221"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.3337"
                           xFract="0.94534088"
                           y3="4.25416"
                           yFract="0.94850528"
                           z3="9.87369"
                           zFract="0.43727404"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.88">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06684"
                           xFract="0.1380623"
                           y3="0.61397"
                           yFract="0.13689043"
                           z3="5.34332"
                           zFract="0.24783157"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36556"
                           xFract="0.13815532"
                           y3="2.87385"
                           yFract="0.64075209"
                           z3="5.50547"
                           zFract="0.24795516"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67385"
                           xFract="0.64212864"
                           y3="0.61347"
                           yFract="0.13677895"
                           z3="5.50267"
                           zFract="0.24782314"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94952"
                           xFract="0.63925032"
                           y3="2.85998"
                           yFract="0.63765964"
                           z3="5.73486"
                           zFract="0.25133792"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25913"
                           xFract="0.29239014"
                           y3="1.29986"
                           yFract="0.2898161"
                           z3="7.44957"
                           zFract="0.34255452"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5580"
                           xFract="0.29587512"
                           y3="3.52946"
                           yFract="0.78692655"
                           z3="7.72569"
                           zFract="0.34810188"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83698"
                           xFract="0.78864885"
                           y3="1.3189"
                           yFract="0.29406125"
                           z3="7.72652"
                           zFract="0.34814238"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11358"
                           xFract="0.78977087"
                           y3="3.53101"
                           yFract="0.78727214"
                           z3="7.88537"
                           zFract="0.34825398"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.42459"
                           xFract="0.33578002"
                           y3="1.1972"
                           yFract="0.26692708"
                           z3="11.89265"
                           zFract="0.55173794"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.84815"
                           xFract="0.90828523"
                           y3="2.00187"
                           yFract="0.44633588"
                           z3="12.76558"
                           zFract="0.58167362"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.33151"
                           xFract="0.94498635"
                           y3="4.25354"
                           yFract="0.94836704"
                           z3="9.87461"
                           zFract="0.43732478"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.89">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06569"
                           xFract="0.13774335"
                           y3="0.61484"
                           yFract="0.1370844"
                           z3="5.34408"
                           zFract="0.24786927"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36417"
                           xFract="0.13782773"
                           y3="2.87438"
                           yFract="0.64087026"
                           z3="5.50591"
                           zFract="0.24797903"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67301"
                           xFract="0.6419718"
                           y3="0.61342"
                           yFract="0.1367678"
                           z3="5.5024"
                           zFract="0.24781291"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94752"
                           xFract="0.63882702"
                           y3="2.86031"
                           yFract="0.63773322"
                           z3="5.73557"
                           zFract="0.25137661"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2603"
                           xFract="0.29248751"
                           y3="1.30102"
                           yFract="0.29007474"
                           z3="7.44939"
                           zFract="0.34254072"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55545"
                           xFract="0.29505006"
                           y3="3.53245"
                           yFract="0.7875932"
                           z3="7.72632"
                           zFract="0.34813395"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83597"
                           xFract="0.78849468"
                           y3="1.31853"
                           yFract="0.29397876"
                           z3="7.72974"
                           zFract="0.34829773"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11165"
                           xFract="0.78937886"
                           y3="3.53118"
                           yFract="0.78731004"
                           z3="7.88675"
                           zFract="0.34832433"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.41368"
                           xFract="0.33498244"
                           y3="1.18539"
                           yFract="0.26429393"
                           z3="11.88957"
                           zFract="0.55164392"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.83987"
                           xFract="0.90723311"
                           y3="1.99693"
                           yFract="0.44523446"
                           z3="12.7586"
                           zFract="0.58137666"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32714"
                           xFract="0.94427922"
                           y3="4.2523"
                           yFract="0.94809058"
                           z3="9.87645"
                           zFract="0.43742621"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
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                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.90">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0634"
                           xFract="0.13710738"
                           y3="0.61658"
                           yFract="0.13747235"
                           z3="5.3456"
                           zFract="0.24794464"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36137"
                           xFract="0.13716646"
                           y3="2.87546"
                           yFract="0.64111105"
                           z3="5.50679"
                           zFract="0.2480268"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67134"
                           xFract="0.64165782"
                           y3="0.61334"
                           yFract="0.13674996"
                           z3="5.50188"
                           zFract="0.24779335"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94353"
                           xFract="0.63798233"
                           y3="2.86097"
                           yFract="0.63788037"
                           z3="5.73699"
                           zFract="0.25145398"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26266"
                           xFract="0.29268832"
                           y3="1.30332"
                           yFract="0.29058754"
                           z3="7.44905"
                           zFract="0.34251404"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55034"
                           xFract="0.293398"
                           y3="3.53843"
                           yFract="0.78892649"
                           z3="7.72758"
                           zFract="0.34819811"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83395"
                           xFract="0.78818412"
                           y3="1.31781"
                           yFract="0.29381823"
                           z3="7.73619"
                           zFract="0.34860888"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1078"
                           xFract="0.78859456"
                           y3="3.53154"
                           yFract="0.7873903"
                           z3="7.88953"
                           zFract="0.34846592"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.39185"
                           xFract="0.33338536"
                           y3="1.16177"
                           yFract="0.25902763"
                           z3="11.8834"
                           zFract="0.55145545"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.82332"
                           xFract="0.90513192"
                           y3="1.98704"
                           yFract="0.44302939"
                           z3="12.74465"
                           zFract="0.58078319"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31839"
                           xFract="0.94286413"
                           y3="4.24981"
                           yFract="0.94753541"
                           z3="9.88013"
                           zFract="0.43762913"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.91">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06446"
                           xFract="0.13716348"
                           y3="0.61792"
                           yFract="0.13777112"
                           z3="5.34622"
                           zFract="0.24796858"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36086"
                           xFract="0.13721669"
                           y3="2.87412"
                           yFract="0.64081229"
                           z3="5.50644"
                           zFract="0.248014"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66952"
                           xFract="0.64118824"
                           y3="0.6144"
                           yFract="0.1369863"
                           z3="5.50263"
                           zFract="0.24783219"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9425"
                           xFract="0.63779431"
                           y3="2.86087"
                           yFract="0.63785807"
                           z3="5.73861"
                           zFract="0.2515335"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26162"
                           xFract="0.2924084"
                           y3="1.30403"
                           yFract="0.29074584"
                           z3="7.44908"
                           zFract="0.34251727"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55037"
                           xFract="0.29343711"
                           y3="3.53813"
                           yFract="0.78885961"
                           z3="7.72879"
                           zFract="0.34825558"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83343"
                           xFract="0.78785369"
                           y3="1.31988"
                           yFract="0.29427975"
                           z3="7.73686"
                           zFract="0.34863851"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10601"
                           xFract="0.78828405"
                           y3="3.53122"
                           yFract="0.78731896"
                           z3="7.89058"
                           zFract="0.34852112"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.38651"
                           xFract="0.33317151"
                           y3="1.1544"
                           yFract="0.25738442"
                           z3="11.88122"
                           zFract="0.55138038"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.81733"
                           xFract="0.90419934"
                           y3="1.98501"
                           yFract="0.44257679"
                           z3="12.7409"
                           zFract="0.58062706"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31621"
                           xFract="0.94256151"
                           y3="4.24874"
                           yFract="0.94729684"
                           z3="9.88155"
                           zFract="0.43770416"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.92">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06622"
                           xFract="0.13725385"
                           y3="0.62017"
                           yFract="0.13827278"
                           z3="5.34727"
                           zFract="0.24800925"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36002"
                           xFract="0.13730196"
                           y3="2.87189"
                           yFract="0.64031509"
                           z3="5.50586"
                           zFract="0.2479928"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66649"
                           xFract="0.64040698"
                           y3="0.61616"
                           yFract="0.13737871"
                           z3="5.50388"
                           zFract="0.24789693"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94077"
                           xFract="0.63747762"
                           y3="2.86071"
                           yFract="0.6378224"
                           z3="5.74129"
                           zFract="0.25166512"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25989"
                           xFract="0.291944"
                           y3="1.3052"
                           yFract="0.29100671"
                           z3="7.44913"
                           zFract="0.34252266"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55042"
                           xFract="0.29350231"
                           y3="3.53763"
                           yFract="0.78874813"
                           z3="7.7308"
                           zFract="0.34835104"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83258"
                           xFract="0.78730731"
                           y3="1.32332"
                           yFract="0.29504673"
                           z3="7.73797"
                           zFract="0.34868756"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10303"
                           xFract="0.78776679"
                           y3="3.53069"
                           yFract="0.78720079"
                           z3="7.89232"
                           zFract="0.34861265"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.37762"
                           xFract="0.33281444"
                           y3="1.14214"
                           yFract="0.25465093"
                           z3="11.8776"
                           zFract="0.55125582"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.80737"
                           xFract="0.90265028"
                           y3="1.98162"
                           yFract="0.44182095"
                           z3="12.73468"
                           zFract="0.58036819"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31258"
                           xFract="0.94205853"
                           y3="4.24695"
                           yFract="0.94689774"
                           z3="9.88391"
                           zFract="0.4378289"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.93">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06685"
                           xFract="0.1372968"
                           y3="0.62088"
                           yFract="0.13843108"
                           z3="5.3477"
                           zFract="0.24802652"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35961"
                           xFract="0.13728489"
                           y3="2.87133"
                           yFract="0.64019023"
                           z3="5.5055"
                           zFract="0.24797795"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66535"
                           xFract="0.64011106"
                           y3="0.61684"
                           yFract="0.13753032"
                           z3="5.50485"
                           zFract="0.24794482"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94005"
                           xFract="0.63733509"
                           y3="2.86074"
                           yFract="0.63782909"
                           z3="5.74256"
                           zFract="0.25172703"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25816"
                           xFract="0.29154957"
                           y3="1.30574"
                           yFract="0.2911271"
                           z3="7.44985"
                           zFract="0.3425607"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55032"
                           xFract="0.29355406"
                           y3="3.53699"
                           yFract="0.78860543"
                           z3="7.73231"
                           zFract="0.3484236"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8320"
                           xFract="0.78703302"
                           y3="1.32478"
                           yFract="0.29537225"
                           z3="7.73836"
                           zFract="0.34870518"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10195"
                           xFract="0.78753245"
                           y3="3.53092"
                           yFract="0.78725207"
                           z3="7.89355"
                           zFract="0.34867337"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.37079"
                           xFract="0.33212817"
                           y3="1.13643"
                           yFract="0.25337784"
                           z3="11.87609"
                           zFract="0.55121387"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.80374"
                           xFract="0.90225836"
                           y3="1.97883"
                           yFract="0.4411989"
                           z3="12.73062"
                           zFract="0.58019189"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31092"
                           xFract="0.94185533"
                           y3="4.24589"
                           yFract="0.9466614"
                           z3="9.88436"
                           zFract="0.43785667"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.94">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06729"
                           xFract="0.13732522"
                           y3="0.62139"
                           yFract="0.13854479"
                           z3="5.34801"
                           zFract="0.24803901"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35932"
                           xFract="0.13727325"
                           y3="2.87093"
                           yFract="0.64010105"
                           z3="5.50525"
                           zFract="0.24796767"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66455"
                           xFract="0.63990309"
                           y3="0.61732"
                           yFract="0.13763734"
                           z3="5.50554"
                           zFract="0.24797886"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93954"
                           xFract="0.63723427"
                           y3="2.86076"
                           yFract="0.63783355"
                           z3="5.74345"
                           zFract="0.25177043"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25694"
                           xFract="0.29127039"
                           y3="1.30613"
                           yFract="0.29121406"
                           z3="7.45036"
                           zFract="0.34258761"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55026"
                           xFract="0.29359355"
                           y3="3.53653"
                           yFract="0.78850287"
                           z3="7.73338"
                           zFract="0.34847499"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83159"
                           xFract="0.78683936"
                           y3="1.32581"
                           yFract="0.2956019"
                           z3="7.73863"
                           zFract="0.34871737"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10119"
                           xFract="0.78736886"
                           y3="3.53107"
                           yFract="0.78728551"
                           z3="7.89442"
                           zFract="0.34871634"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.36597"
                           xFract="0.33164279"
                           y3="1.13241"
                           yFract="0.25248154"
                           z3="11.87502"
                           zFract="0.55118404"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.80118"
                           xFract="0.90198223"
                           y3="1.97686"
                           yFract="0.44075967"
                           z3="12.72776"
                           zFract="0.58006772"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.30975"
                           xFract="0.94171132"
                           y3="4.24515"
                           yFract="0.94649641"
                           z3="9.88468"
                           zFract="0.43787637"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.95">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06643"
                           xFract="0.1372467"
                           y3="0.6206"
                           yFract="0.13836865"
                           z3="5.34789"
                           zFract="0.24803716"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3593"
                           xFract="0.13714055"
                           y3="2.87209"
                           yFract="0.64035968"
                           z3="5.50545"
                           zFract="0.24797522"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66531"
                           xFract="0.64010666"
                           y3="0.61681"
                           yFract="0.13752363"
                           z3="5.50588"
                           zFract="0.24799355"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93978"
                           xFract="0.63724846"
                           y3="2.86105"
                           yFract="0.63789821"
                           z3="5.7431"
                           zFract="0.25175275"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25591"
                           xFract="0.29107904"
                           y3="1.30606"
                           yFract="0.29119845"
                           z3="7.45131"
                           zFract="0.34263549"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54965"
                           xFract="0.29349117"
                           y3="3.53639"
                           yFract="0.78847166"
                           z3="7.73394"
                           zFract="0.34850338"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83121"
                           xFract="0.78685808"
                           y3="1.32498"
                           yFract="0.29541685"
                           z3="7.73866"
                           zFract="0.34872127"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10172"
                           xFract="0.78738136"
                           y3="3.53188"
                           yFract="0.78746611"
                           z3="7.89489"
                           zFract="0.34873561"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.36438"
                           xFract="0.33143202"
                           y3="1.13154"
                           yFract="0.25228756"
                           z3="11.87466"
                           zFract="0.55117311"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.80083"
                           xFract="0.90198675"
                           y3="1.97621"
                           yFract="0.44061474"
                           z3="12.72691"
                           zFract="0.58002974"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.30983"
                           xFract="0.94175455"
                           y3="4.2449"
                           yFract="0.94644067"
                           z3="9.88365"
                           zFract="0.437828"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.96">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06489"
                           xFract="0.13710557"
                           y3="0.61919"
                           yFract="0.13805428"
                           z3="5.34767"
                           zFract="0.24803358"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35927"
                           xFract="0.13690374"
                           y3="2.87417"
                           yFract="0.64082343"
                           z3="5.50582"
                           zFract="0.24798928"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66667"
                           xFract="0.64047177"
                           y3="0.61589"
                           yFract="0.13731851"
                           z3="5.50648"
                           zFract="0.24801945"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9402"
                           xFract="0.6372708"
                           y3="2.86158"
                           yFract="0.63801637"
                           z3="5.74248"
                           zFract="0.25172142"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25406"
                           xFract="0.29073249"
                           y3="1.30596"
                           yFract="0.29117616"
                           z3="7.45301"
                           zFract="0.34272115"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54855"
                           xFract="0.29330627"
                           y3="3.53614"
                           yFract="0.78841592"
                           z3="7.73496"
                           zFract="0.34855507"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83053"
                           xFract="0.7868921"
                           y3="1.32349"
                           yFract="0.29508464"
                           z3="7.73871"
                           zFract="0.34872808"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10267"
                           xFract="0.78740287"
                           y3="3.53334"
                           yFract="0.78779163"
                           z3="7.89572"
                           zFract="0.34876957"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.36152"
                           xFract="0.33105014"
                           y3="1.1300"
                           yFract="0.25194421"
                           z3="11.8740"
                           zFract="0.55115282"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.80019"
                           xFract="0.90199408"
                           y3="1.97503"
                           yFract="0.44035165"
                           z3="12.7254"
                           zFract="0.57996236"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.30997"
                           xFract="0.94183159"
                           y3="4.24445"
                           yFract="0.94634034"
                           z3="9.8818"
                           zFract="0.43774112"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.97">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06423"
                           xFract="0.13706238"
                           y3="0.61843"
                           yFract="0.13788483"
                           z3="5.34771"
                           zFract="0.24803864"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35937"
                           xFract="0.13684311"
                           y3="2.87489"
                           yFract="0.64098396"
                           z3="5.5064"
                           zFract="0.24801513"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66714"
                           xFract="0.64058484"
                           y3="0.61569"
                           yFract="0.13727392"
                           z3="5.5070"
                           zFract="0.24804295"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94066"
                           xFract="0.63732641"
                           y3="2.86188"
                           yFract="0.63808326"
                           z3="5.74227"
                           zFract="0.25170969"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25259"
                           xFract="0.29046384"
                           y3="1.30582"
                           yFract="0.29114494"
                           z3="7.45383"
                           zFract="0.34276429"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54839"
                           xFract="0.29335197"
                           y3="3.53545"
                           yFract="0.78826208"
                           z3="7.73521"
                           zFract="0.34856847"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82993"
                           xFract="0.78684385"
                           y3="1.32288"
                           yFract="0.29494863"
                           z3="7.73817"
                           zFract="0.34870537"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1028"
                           xFract="0.78733916"
                           y3="3.53414"
                           yFract="0.78797"
                           z3="7.89587"
                           zFract="0.34877493"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.36174"
                           xFract="0.33127925"
                           y3="1.12832"
                           yFract="0.25156963"
                           z3="11.87283"
                           zFract="0.55109982"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.79804"
                           xFract="0.90156398"
                           y3="1.97516"
                           yFract="0.44038064"
                           z3="12.72494"
                           zFract="0.57994666"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31026"
                           xFract="0.94192653"
                           y3="4.2441"
                           yFract="0.94626231"
                           z3="9.88131"
                           zFract="0.43771776"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.98">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06413"
                           xFract="0.13705415"
                           y3="0.61833"
                           yFract="0.13786253"
                           z3="5.34772"
                           zFract="0.24803957"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35939"
                           xFract="0.13683476"
                           y3="2.8750"
                           yFract="0.64100849"
                           z3="5.50649"
                           zFract="0.24801913"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6672"
                           xFract="0.64059978"
                           y3="0.61566"
                           yFract="0.13726723"
                           z3="5.50707"
                           zFract="0.24804613"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94072"
                           xFract="0.63733357"
                           y3="2.86192"
                           yFract="0.63809218"
                           z3="5.74224"
                           zFract="0.25170804"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25238"
                           xFract="0.29042546"
                           y3="1.3058"
                           yFract="0.29114048"
                           z3="7.45395"
                           zFract="0.34277059"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54836"
                           xFract="0.29335728"
                           y3="3.53535"
                           yFract="0.78823978"
                           z3="7.73525"
                           zFract="0.34857061"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82985"
                           xFract="0.78683838"
                           y3="1.32279"
                           yFract="0.29492856"
                           z3="7.73809"
                           zFract="0.34870198"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10282"
                           xFract="0.78733081"
                           y3="3.53425"
                           yFract="0.78799452"
                           z3="7.89589"
                           zFract="0.34877563"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.36178"
                           xFract="0.33131475"
                           y3="1.12807"
                           yFract="0.25151389"
                           z3="11.87266"
                           zFract="0.55109211"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.79773"
                           xFract="0.90150183"
                           y3="1.97518"
                           yFract="0.4403851"
                           z3="12.72488"
                           zFract="0.57994469"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.3103"
                           xFract="0.94193982"
                           y3="4.24405"
                           yFract="0.94625116"
                           z3="9.88124"
                           zFract="0.43771443"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.99">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06418"
                           xFract="0.13708492"
                           y3="0.61814"
                           yFract="0.13782017"
                           z3="5.34791"
                           zFract="0.2480487"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35952"
                           xFract="0.13689321"
                           y3="2.8747"
                           yFract="0.6409416"
                           z3="5.50709"
                           zFract="0.24804755"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66697"
                           xFract="0.640512"
                           y3="0.61605"
                           yFract="0.13735418"
                           z3="5.50743"
                           zFract="0.24806311"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94111"
                           xFract="0.63740008"
                           y3="2.8620"
                           yFract="0.63811002"
                           z3="5.74233"
                           zFract="0.25171102"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25111"
                           xFract="0.29019882"
                           y3="1.30563"
                           yFract="0.29110258"
                           z3="7.45419"
                           zFract="0.34278585"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54869"
                           xFract="0.29352658"
                           y3="3.5344"
                           yFract="0.78802797"
                           z3="7.73509"
                           zFract="0.3485637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82928"
                           xFract="0.78672263"
                           y3="1.32284"
                           yFract="0.29493971"
                           z3="7.73724"
                           zFract="0.34866346"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10236"
                           xFract="0.78720856"
                           y3="3.53455"
                           yFract="0.78806141"
                           z3="7.8957"
                           zFract="0.3487675"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.36108"
                           xFract="0.3312505"
                           y3="1.12743"
                           yFract="0.2513712"
                           z3="11.87186"
                           zFract="0.55105748"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.79717"
                           xFract="0.90143577"
                           y3="1.9748"
                           yFract="0.44030037"
                           z3="12.72426"
                           zFract="0.57991771"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.3107"
                           xFract="0.94205047"
                           y3="4.24375"
                           yFract="0.94618427"
                           z3="9.88157"
                           zFract="0.43772934"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.100">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06428"
                           xFract="0.13714979"
                           y3="0.61773"
                           yFract="0.13772876"
                           z3="5.34833"
                           zFract="0.2480689"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35981"
                           xFract="0.13702147"
                           y3="2.87405"
                           yFract="0.64079668"
                           z3="5.50842"
                           zFract="0.24811051"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66644"
                           xFract="0.64031402"
                           y3="0.61691"
                           yFract="0.13754593"
                           z3="5.50822"
                           zFract="0.24810045"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94196"
                           xFract="0.63754553"
                           y3="2.86217"
                           yFract="0.63814792"
                           z3="5.74252"
                           zFract="0.25171724"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24827"
                           xFract="0.28969196"
                           y3="1.30525"
                           yFract="0.29101785"
                           z3="7.45472"
                           zFract="0.34281967"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54943"
                           xFract="0.29390621"
                           y3="3.53227"
                           yFract="0.78755306"
                           z3="7.73476"
                           zFract="0.34854956"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82802"
                           xFract="0.78646793"
                           y3="1.32294"
                           yFract="0.29496201"
                           z3="7.73536"
                           zFract="0.34857829"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10134"
                           xFract="0.78693917"
                           y3="3.5352"
                           yFract="0.78820634"
                           z3="7.89529"
                           zFract="0.34875003"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.35952"
                           xFract="0.33110773"
                           y3="1.1260"
                           yFract="0.25105237"
                           z3="11.87009"
                           zFract="0.55098091"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.79593"
                           xFract="0.90129044"
                           y3="1.97395"
                           yFract="0.44011086"
                           z3="12.7229"
                           zFract="0.57985858"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31158"
                           xFract="0.94229501"
                           y3="4.24308"
                           yFract="0.94603489"
                           z3="9.88232"
                           zFract="0.43776328"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.101">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06458"
                           xFract="0.13720445"
                           y3="0.61776"
                           yFract="0.13773545"
                           z3="5.3482"
                           zFract="0.24806185"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3598"
                           xFract="0.13707173"
                           y3="2.87358"
                           yFract="0.64069189"
                           z3="5.5084"
                           zFract="0.24811038"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66592"
                           xFract="0.64016573"
                           y3="0.61734"
                           yFract="0.1376418"
                           z3="5.50808"
                           zFract="0.24809463"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94229"
                           xFract="0.63761377"
                           y3="2.86213"
                           yFract="0.638139"
                           z3="5.74211"
                           zFract="0.25169702"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24739"
                           xFract="0.28956626"
                           y3="1.30485"
                           yFract="0.29092867"
                           z3="7.45503"
                           zFract="0.3428375"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54891"
                           xFract="0.29384455"
                           y3="3.53192"
                           yFract="0.78747503"
                           z3="7.73494"
                           zFract="0.34856013"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82759"
                           xFract="0.78644477"
                           y3="1.3224"
                           yFract="0.29484161"
                           z3="7.73526"
                           zFract="0.34857572"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10095"
                           xFract="0.78685711"
                           y3="3.53526"
                           yFract="0.78821971"
                           z3="7.89551"
                           zFract="0.34876142"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.35797"
                           xFract="0.33081251"
                           y3="1.12596"
                           yFract="0.25104345"
                           z3="11.86935"
                           zFract="0.55095056"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.79637"
                           xFract="0.90147435"
                           y3="1.97306"
                           yFract="0.43991242"
                           z3="12.72171"
                           zFract="0.57980269"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.3121"
                           xFract="0.94240665"
                           y3="4.24298"
                           yFract="0.94601259"
                           z3="9.88206"
                           zFract="0.43774968"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.102">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06456"
                           xFract="0.1372017"
                           y3="0.61775"
                           yFract="0.13773322"
                           z3="5.34821"
                           zFract="0.2480624"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3598"
                           xFract="0.1370684"
                           y3="2.87361"
                           yFract="0.64069858"
                           z3="5.5084"
                           zFract="0.24811033"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66596"
                           xFract="0.64017679"
                           y3="0.61731"
                           yFract="0.13763511"
                           z3="5.50809"
                           zFract="0.24809504"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94227"
                           xFract="0.63760991"
                           y3="2.86213"
                           yFract="0.638139"
                           z3="5.74214"
                           zFract="0.2516985"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24745"
                           xFract="0.28957453"
                           y3="1.30488"
                           yFract="0.29093536"
                           z3="7.45501"
                           zFract="0.34283633"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54895"
                           xFract="0.29384895"
                           y3="3.53195"
                           yFract="0.78748172"
                           z3="7.73493"
                           zFract="0.3485595"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82762"
                           xFract="0.78644613"
                           y3="1.32244"
                           yFract="0.29485053"
                           z3="7.73527"
                           zFract="0.34857604"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10098"
                           xFract="0.78686291"
                           y3="3.53526"
                           yFract="0.78821971"
                           z3="7.89549"
                           zFract="0.34876039"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.35808"
                           xFract="0.33083378"
                           y3="1.12596"
                           yFract="0.25104345"
                           z3="11.8694"
                           zFract="0.5509526"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.79634"
                           xFract="0.90146189"
                           y3="1.97312"
                           yFract="0.4399258"
                           z3="12.7218"
                           zFract="0.57980692"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31206"
                           xFract="0.9423978"
                           y3="4.24299"
                           yFract="0.94601482"
                           z3="9.88208"
                           zFract="0.43775073"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.103">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06476"
                           xFract="0.13724259"
                           y3="0.61773"
                           yFract="0.13772876"
                           z3="5.34795"
                           zFract="0.2480496"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35973"
                           xFract="0.13708819"
                           y3="2.87331"
                           yFract="0.64063169"
                           z3="5.50819"
                           zFract="0.24810113"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6655"
                           xFract="0.64005232"
                           y3="0.61763"
                           yFract="0.13770646"
                           z3="5.50778"
                           zFract="0.24808122"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94249"
                           xFract="0.63766132"
                           y3="2.86205"
                           yFract="0.63812117"
                           z3="5.74171"
                           zFract="0.25167772"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2468"
                           xFract="0.28949995"
                           y3="1.30442"
                           yFract="0.2908328"
                           z3="7.45534"
                           zFract="0.34285453"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54825"
                           xFract="0.29373472"
                           y3="3.53176"
                           yFract="0.78743936"
                           z3="7.73509"
                           zFract="0.34856938"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82723"
                           xFract="0.78643292"
                           y3="1.32188"
                           yFract="0.29472567"
                           z3="7.73536"
                           zFract="0.34858234"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10055"
                           xFract="0.78679199"
                           y3="3.53515"
                           yFract="0.78819519"
                           z3="7.89576"
                           zFract="0.34877455"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.35763"
                           xFract="0.33082674"
                           y3="1.12524"
                           yFract="0.25088292"
                           z3="11.86829"
                           zFract="0.55090277"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.79566"
                           xFract="0.90137152"
                           y3="1.97275"
                           yFract="0.4398433"
                           z3="12.72078"
                           zFract="0.57976141"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31256"
                           xFract="0.9424978"
                           y3="4.24296"
                           yFract="0.94600813"
                           z3="9.88175"
                           zFract="0.43773377"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.104">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06511"
                           xFract="0.13731358"
                           y3="0.6177"
                           yFract="0.13772207"
                           z3="5.34751"
                           zFract="0.24802789"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35962"
                           xFract="0.13712578"
                           y3="2.87278"
                           yFract="0.64051352"
                           z3="5.50782"
                           zFract="0.24808489"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66471"
                           xFract="0.63983851"
                           y3="0.61818"
                           yFract="0.13782909"
                           z3="5.50725"
                           zFract="0.24805759"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94288"
                           xFract="0.63775227"
                           y3="2.86191"
                           yFract="0.63808995"
                           z3="5.74098"
                           zFract="0.25164241"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24569"
                           xFract="0.28937199"
                           y3="1.30364"
                           yFract="0.29065889"
                           z3="7.45591"
                           zFract="0.34288591"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54706"
                           xFract="0.2935402"
                           y3="3.53144"
                           yFract="0.78736801"
                           z3="7.73535"
                           zFract="0.34858561"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82655"
                           xFract="0.7864103"
                           y3="1.3209"
                           yFract="0.29450717"
                           z3="7.73553"
                           zFract="0.34859395"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09981"
                           xFract="0.78666892"
                           y3="3.53497"
                           yFract="0.78815505"
                           z3="7.89622"
                           zFract="0.34879867"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.35685"
                           xFract="0.33081477"
                           y3="1.12399"
                           yFract="0.25060422"
                           z3="11.86638"
                           zFract="0.55081705"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.79449"
                           xFract="0.90121529"
                           y3="1.97212"
                           yFract="0.43970284"
                           z3="12.71902"
                           zFract="0.57968285"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31343"
                           xFract="0.94267044"
                           y3="4.24292"
                           yFract="0.94599922"
                           z3="9.88118"
                           zFract="0.43770446"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.105">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06492"
                           xFract="0.13730017"
                           y3="0.61749"
                           yFract="0.13767525"
                           z3="5.34733"
                           zFract="0.2480203"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35948"
                           xFract="0.13709205"
                           y3="2.87284"
                           yFract="0.6405269"
                           z3="5.50777"
                           zFract="0.24808283"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66456"
                           xFract="0.63981173"
                           y3="0.61816"
                           yFract="0.13782463"
                           z3="5.50722"
                           zFract="0.24805664"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94277"
                           xFract="0.63773989"
                           y3="2.86183"
                           yFract="0.63807211"
                           z3="5.74102"
                           zFract="0.25164475"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24521"
                           xFract="0.2893225"
                           y3="1.30325"
                           yFract="0.29057194"
                           z3="7.45611"
                           zFract="0.34289738"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54656"
                           xFract="0.29349796"
                           y3="3.53095"
                           yFract="0.78725876"
                           z3="7.73511"
                           zFract="0.34857655"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82606"
                           xFract="0.78633112"
                           y3="1.32076"
                           yFract="0.29447596"
                           z3="7.73532"
                           zFract="0.3485857"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09915"
                           xFract="0.78658797"
                           y3="3.53455"
                           yFract="0.78806141"
                           z3="7.89615"
                           zFract="0.34879798"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.35626"
                           xFract="0.33081177"
                           y3="1.12299"
                           yFract="0.25038126"
                           z3="11.86485"
                           zFract="0.55074828"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.79378"
                           xFract="0.90111912"
                           y3="1.97175"
                           yFract="0.43962034"
                           z3="12.71788"
                           zFract="0.57963177"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.3139"
                           xFract="0.94276797"
                           y3="4.24286"
                           yFract="0.94598584"
                           z3="9.88135"
                           zFract="0.43771122"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.106">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06435"
                           xFract="0.13725883"
                           y3="0.61687"
                           yFract="0.13753701"
                           z3="5.3468"
                           zFract="0.24799799"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35907"
                           xFract="0.13699391"
                           y3="2.87301"
                           yFract="0.6405648"
                           z3="5.50762"
                           zFract="0.24807666"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66413"
                           xFract="0.63973193"
                           y3="0.61813"
                           yFract="0.13781794"
                           z3="5.5071"
                           zFract="0.24805227"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94244"
                           xFract="0.63770274"
                           y3="2.86159"
                           yFract="0.6380186"
                           z3="5.74113"
                           zFract="0.25165129"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24377"
                           xFract="0.28917627"
                           y3="1.30206"
                           yFract="0.29030661"
                           z3="7.45668"
                           zFract="0.3429304"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54507"
                           xFract="0.29336983"
                           y3="3.52951"
                           yFract="0.7869377"
                           z3="7.73436"
                           zFract="0.34854789"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82459"
                           xFract="0.7860969"
                           y3="1.32031"
                           yFract="0.29437562"
                           z3="7.73471"
                           zFract="0.34856193"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09715"
                           xFract="0.78633903"
                           y3="3.53331"
                           yFract="0.78778494"
                           z3="7.89594"
                           zFract="0.34879592"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.35449"
                           xFract="0.33080499"
                           y3="1.11997"
                           yFract="0.24970792"
                           z3="11.86023"
                           zFract="0.5505406"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.79164"
                           xFract="0.90082979"
                           y3="1.97063"
                           yFract="0.43937063"
                           z3="12.71446"
                           zFract="0.57947856"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31533"
                           xFract="0.9430622"
                           y3="4.2427"
                           yFract="0.94595016"
                           z3="9.88188"
                           zFract="0.43773235"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.107">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06321"
                           xFract="0.13717616"
                           y3="0.61563"
                           yFract="0.13726054"
                           z3="5.34575"
                           zFract="0.24795385"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35825"
                           xFract="0.13679651"
                           y3="2.87336"
                           yFract="0.64064284"
                           z3="5.50733"
                           zFract="0.24806477"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66326"
                           xFract="0.63957151"
                           y3="0.61806"
                           yFract="0.13780233"
                           z3="5.50686"
                           zFract="0.24804358"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94177"
                           xFract="0.63762763"
                           y3="2.8611"
                           yFract="0.63790935"
                           z3="5.74135"
                           zFract="0.25166441"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24089"
                           xFract="0.2888827"
                           y3="1.29969"
                           yFract="0.2897782"
                           z3="7.45783"
                           zFract="0.34299689"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54208"
                           xFract="0.29311385"
                           y3="3.52661"
                           yFract="0.78629111"
                           z3="7.73288"
                           zFract="0.34849158"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82165"
                           xFract="0.78562736"
                           y3="1.31942"
                           yFract="0.29417719"
                           z3="7.73348"
                           zFract="0.34851391"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09317"
                           xFract="0.78584501"
                           y3="3.53083"
                           yFract="0.787232"
                           z3="7.89551"
                           zFract="0.34879127"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.35095"
                           xFract="0.3307892"
                           y3="1.11395"
                           yFract="0.24836571"
                           z3="11.85101"
                           zFract="0.55012615"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.78735"
                           xFract="0.90024919"
                           y3="1.96839"
                           yFract="0.4388712"
                           z3="12.70762"
                           zFract="0.57917218"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31819"
                           xFract="0.94365066"
                           y3="4.24238"
                           yFract="0.94587882"
                           z3="9.88293"
                           zFract="0.43777413"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.108">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06362"
                           xFract="0.13720544"
                           y3="0.61608"
                           yFract="0.13736087"
                           z3="5.34613"
                           zFract="0.24796983"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35854"
                           xFract="0.13686701"
                           y3="2.87323"
                           yFract="0.64061385"
                           z3="5.50743"
                           zFract="0.24806886"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66357"
                           xFract="0.63962922"
                           y3="0.61808"
                           yFract="0.13780679"
                           z3="5.50695"
                           zFract="0.2480469"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94201"
                           xFract="0.63765404"
                           y3="2.86128"
                           yFract="0.63794949"
                           z3="5.74127"
                           zFract="0.25165965"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24192"
                           xFract="0.28898632"
                           y3="1.30055"
                           yFract="0.28996995"
                           z3="7.45742"
                           zFract="0.34297315"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54315"
                           xFract="0.29320521"
                           y3="3.52765"
                           yFract="0.78652299"
                           z3="7.73341"
                           zFract="0.34851175"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82271"
                           xFract="0.78579675"
                           y3="1.31974"
                           yFract="0.29424854"
                           z3="7.73392"
                           zFract="0.34853106"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0946"
                           xFract="0.78602263"
                           y3="3.53172"
                           yFract="0.78743044"
                           z3="7.89566"
                           zFract="0.34879273"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.35222"
                           xFract="0.33079483"
                           y3="1.11611"
                           yFract="0.2488473"
                           z3="11.85432"
                           zFract="0.55027495"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.78889"
                           xFract="0.90045695"
                           y3="1.9692"
                           yFract="0.4390518"
                           z3="12.71008"
                           zFract="0.57928237"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31716"
                           xFract="0.9434382"
                           y3="4.2425"
                           yFract="0.94590557"
                           z3="9.88255"
                           zFract="0.43775899"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.109">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06355"
                           xFract="0.13719857"
                           y3="0.61602"
                           yFract="0.1373475"
                           z3="5.3461"
                           zFract="0.24796872"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35849"
                           xFract="0.13685623"
                           y3="2.87324"
                           yFract="0.64061608"
                           z3="5.50743"
                           zFract="0.24806899"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66353"
                           xFract="0.6396226"
                           y3="0.61807"
                           yFract="0.13780456"
                           z3="5.50695"
                           zFract="0.24804703"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94197"
                           xFract="0.63764964"
                           y3="2.86125"
                           yFract="0.6379428"
                           z3="5.74128"
                           zFract="0.25166028"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24177"
                           xFract="0.28897176"
                           y3="1.30042"
                           yFract="0.28994096"
                           z3="7.45745"
                           zFract="0.34297521"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54298"
                           xFract="0.29318789"
                           y3="3.52751"
                           yFract="0.78649178"
                           z3="7.73334"
                           zFract="0.34850917"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82255"
                           xFract="0.78577248"
                           y3="1.31968"
                           yFract="0.29423516"
                           z3="7.73386"
                           zFract="0.34852879"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09441"
                           xFract="0.78600034"
                           y3="3.53159"
                           yFract="0.78740145"
                           z3="7.89565"
                           zFract="0.34879303"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.35193"
                           xFract="0.33076986"
                           y3="1.11583"
                           yFract="0.24878487"
                           z3="11.85384"
                           zFract="0.55025362"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.78876"
                           xFract="0.90045181"
                           y3="1.96902"
                           yFract="0.43901167"
                           z3="12.70966"
                           zFract="0.57926325"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.3173"
                           xFract="0.94346749"
                           y3="4.24248"
                           yFract="0.94590111"
                           z3="9.88258"
                           zFract="0.43776003"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.110">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06335"
                           xFract="0.13717879"
                           y3="0.61585"
                           yFract="0.13730959"
                           z3="5.34599"
                           zFract="0.24796439"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35834"
                           xFract="0.13682501"
                           y3="2.87326"
                           yFract="0.64062054"
                           z3="5.50744"
                           zFract="0.24806986"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66339"
                           xFract="0.63960108"
                           y3="0.61802"
                           yFract="0.13779341"
                           z3="5.50698"
                           zFract="0.24804893"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94183"
                           xFract="0.63763257"
                           y3="2.86116"
                           yFract="0.63792273"
                           z3="5.74131"
                           zFract="0.25166225"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24131"
                           xFract="0.28892281"
                           y3="1.30006"
                           yFract="0.28986069"
                           z3="7.45754"
                           zFract="0.34298139"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54248"
                           xFract="0.2931401"
                           y3="3.52707"
                           yFract="0.78639368"
                           z3="7.73312"
                           zFract="0.34850098"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82206"
                           xFract="0.78569996"
                           y3="1.31948"
                           yFract="0.29419057"
                           z3="7.73369"
                           zFract="0.34852253"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09385"
                           xFract="0.78593427"
                           y3="3.53121"
                           yFract="0.78731673"
                           z3="7.89561"
                           zFract="0.34879339"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.35106"
                           xFract="0.33069718"
                           y3="1.11497"
                           yFract="0.24859313"
                           z3="11.85241"
                           zFract="0.55019014"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.78837"
                           xFract="0.90043416"
                           y3="1.9685"
                           yFract="0.43889573"
                           z3="12.70839"
                           zFract="0.57920536"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.3177"
                           xFract="0.94355037"
                           y3="4.24243"
                           yFract="0.94588997"
                           z3="9.88268"
                           zFract="0.43776368"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.111">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06294"
                           xFract="0.13713728"
                           y3="0.61551"
                           yFract="0.13723379"
                           z3="5.34579"
                           zFract="0.24795671"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35802"
                           xFract="0.13675982"
                           y3="2.87329"
                           yFract="0.64062723"
                           z3="5.50745"
                           zFract="0.24807121"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66311"
                           xFract="0.63955806"
                           y3="0.61792"
                           yFract="0.13777112"
                           z3="5.50704"
                           zFract="0.24805274"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94155"
                           xFract="0.63759732"
                           y3="2.86099"
                           yFract="0.63788483"
                           z3="5.74137"
                           zFract="0.25166617"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24039"
                           xFract="0.28882713"
                           y3="1.29932"
                           yFract="0.2896957"
                           z3="7.45773"
                           zFract="0.34299423"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54148"
                           xFract="0.29304339"
                           y3="3.5262"
                           yFract="0.7861997"
                           z3="7.73269"
                           zFract="0.34848504"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82109"
                           xFract="0.78555686"
                           y3="1.31908"
                           yFract="0.29410138"
                           z3="7.73335"
                           zFract="0.34850996"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09272"
                           xFract="0.78580022"
                           y3="3.53045"
                           yFract="0.78714728"
                           z3="7.89552"
                           zFract="0.34879368"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.34932"
                           xFract="0.33055292"
                           y3="1.11324"
                           yFract="0.24820741"
                           z3="11.84953"
                           zFract="0.55006226"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.78759"
                           xFract="0.90039998"
                           y3="1.96745"
                           yFract="0.43866162"
                           z3="12.70585"
                           zFract="0.5790896"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31851"
                           xFract="0.94371808"
                           y3="4.24233"
                           yFract="0.94586767"
                           z3="9.88289"
                           zFract="0.43777141"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.112">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06214"
                           xFract="0.13705925"
                           y3="0.61482"
                           yFract="0.13707994"
                           z3="5.34538"
                           zFract="0.24794084"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3574"
                           xFract="0.13663218"
                           y3="2.87336"
                           yFract="0.64064284"
                           z3="5.50748"
                           zFract="0.24807429"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66255"
                           xFract="0.6394709"
                           y3="0.61773"
                           yFract="0.13772876"
                           z3="5.50715"
                           zFract="0.24805986"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9410"
                           xFract="0.63752875"
                           y3="2.86065"
                           yFract="0.63780902"
                           z3="5.74149"
                           zFract="0.25167399"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23855"
                           xFract="0.28863467"
                           y3="1.29785"
                           yFract="0.28936795"
                           z3="7.45811"
                           zFract="0.34301992"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53948"
                           xFract="0.29285109"
                           y3="3.52445"
                           yFract="0.78580952"
                           z3="7.73182"
                           zFract="0.34845271"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81915"
                           xFract="0.78527176"
                           y3="1.31827"
                           yFract="0.29392079"
                           z3="7.73268"
                           zFract="0.34848532"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09046"
                           xFract="0.78553211"
                           y3="3.52893"
                           yFract="0.78680838"
                           z3="7.89535"
                           zFract="0.34879472"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.34584"
                           xFract="0.33026219"
                           y3="1.1098"
                           yFract="0.24744043"
                           z3="11.84377"
                           zFract="0.54980647"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.78604"
                           xFract="0.90033244"
                           y3="1.96536"
                           yFract="0.43819563"
                           z3="12.70077"
                           zFract="0.57885805"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32014"
                           xFract="0.9440543"
                           y3="4.24214"
                           yFract="0.94582531"
                           z3="9.88329"
                           zFract="0.43778588"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.113">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06183"
                           xFract="0.1370282"
                           y3="0.61456"
                           yFract="0.13702197"
                           z3="5.34522"
                           zFract="0.24793463"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35716"
                           xFract="0.13658356"
                           y3="2.87338"
                           yFract="0.6406473"
                           z3="5.50749"
                           zFract="0.24807542"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66233"
                           xFract="0.63943614"
                           y3="0.61766"
                           yFract="0.13771315"
                           z3="5.50719"
                           zFract="0.2480625"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94078"
                           xFract="0.63749954"
                           y3="2.86053"
                           yFract="0.63778227"
                           z3="5.74154"
                           zFract="0.25167718"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23784"
                           xFract="0.2885596"
                           y3="1.29729"
                           yFract="0.2892431"
                           z3="7.45826"
                           zFract="0.34302997"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53872"
                           xFract="0.29277746"
                           y3="3.52379"
                           yFract="0.78566237"
                           z3="7.73149"
                           zFract="0.34844045"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81841"
                           xFract="0.78516202"
                           y3="1.31797"
                           yFract="0.2938539"
                           z3="7.73242"
                           zFract="0.3484757"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08959"
                           xFract="0.78542833"
                           y3="3.52835"
                           yFract="0.78667906"
                           z3="7.89528"
                           zFract="0.3487949"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.34452"
                           xFract="0.33015249"
                           y3="1.10849"
                           yFract="0.24714835"
                           z3="11.84157"
                           zFract="0.54970873"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.78544"
                           xFract="0.9003053"
                           y3="1.96456"
                           yFract="0.43801727"
                           z3="12.69883"
                           zFract="0.57876964"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32075"
                           xFract="0.94418001"
                           y3="4.24207"
                           yFract="0.9458097"
                           z3="9.88344"
                           zFract="0.43779131"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.114">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06121"
                           xFract="0.13696609"
                           y3="0.61404"
                           yFract="0.13690604"
                           z3="5.34491"
                           zFract="0.24792267"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35668"
                           xFract="0.1364841"
                           y3="2.87344"
                           yFract="0.64066067"
                           z3="5.50751"
                           zFract="0.24807765"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66191"
                           xFract="0.6393716"
                           y3="0.61751"
                           yFract="0.13767971"
                           z3="5.50727"
                           zFract="0.24806773"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94036"
                           xFract="0.63744722"
                           y3="2.86027"
                           yFract="0.6377243"
                           z3="5.74163"
                           zFract="0.25168307"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23644"
                           xFract="0.28841333"
                           y3="1.29617"
                           yFract="0.28899338"
                           z3="7.45855"
                           zFract="0.34304956"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53719"
                           xFract="0.29263049"
                           y3="3.52245"
                           yFract="0.7853636"
                           z3="7.73083"
                           zFract="0.34841598"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81693"
                           xFract="0.78494364"
                           y3="1.31736"
                           yFract="0.29371789"
                           z3="7.7319"
                           zFract="0.34845647"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08787"
                           xFract="0.78522464"
                           y3="3.52719"
                           yFract="0.78642043"
                           z3="7.89515"
                           zFract="0.34879567"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.34186"
                           xFract="0.32992922"
                           y3="1.10587"
                           yFract="0.24656419"
                           z3="11.83718"
                           zFract="0.5495138"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.78425"
                           xFract="0.90025293"
                           y3="1.96296"
                           yFract="0.43766053"
                           z3="12.69496"
                           zFract="0.57859328"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32199"
                           xFract="0.9444364"
                           y3="4.24192"
                           yFract="0.94577626"
                           z3="9.88375"
                           zFract="0.4378026"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.115">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06151"
                           xFract="0.13699521"
                           y3="0.6143"
                           yFract="0.13696401"
                           z3="5.34506"
                           zFract="0.24792844"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35691"
                           xFract="0.13653189"
                           y3="2.87341"
                           yFract="0.64065398"
                           z3="5.5075"
                           zFract="0.24807657"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66212"
                           xFract="0.63940442"
                           y3="0.61758"
                           yFract="0.13769531"
                           z3="5.50723"
                           zFract="0.24806512"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94057"
                           xFract="0.63747449"
                           y3="2.86039"
                           yFract="0.63775105"
                           z3="5.74158"
                           zFract="0.2516799"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23712"
                           xFract="0.28848371"
                           y3="1.29672"
                           yFract="0.28911601"
                           z3="7.45841"
                           zFract="0.34304007"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53794"
                           xFract="0.29270219"
                           y3="3.52311"
                           yFract="0.78551076"
                           z3="7.73115"
                           zFract="0.34842781"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81765"
                           xFract="0.78504951"
                           y3="1.31766"
                           yFract="0.29378478"
                           z3="7.73216"
                           zFract="0.34846615"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08871"
                           xFract="0.78532373"
                           y3="3.52776"
                           yFract="0.78654752"
                           z3="7.89521"
                           zFract="0.34879512"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.34316"
                           xFract="0.33003839"
                           y3="1.10715"
                           yFract="0.24684958"
                           z3="11.83933"
                           zFract="0.54960928"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.78483"
                           xFract="0.90027733"
                           y3="1.96375"
                           yFract="0.43783667"
                           z3="12.69685"
                           zFract="0.5786794"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32139"
                           xFract="0.94431262"
                           y3="4.24199"
                           yFract="0.94579186"
                           z3="9.8836"
                           zFract="0.43779714"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.116">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06146"
                           xFract="0.13697333"
                           y3="0.61441"
                           yFract="0.13698853"
                           z3="5.34523"
                           zFract="0.24793642"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35677"
                           xFract="0.13653592"
                           y3="2.87313"
                           yFract="0.64059156"
                           z3="5.50764"
                           zFract="0.24808404"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66201"
                           xFract="0.63939204"
                           y3="0.6175"
                           yFract="0.13767748"
                           z3="5.50736"
                           zFract="0.2480717"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94046"
                           xFract="0.63745878"
                           y3="2.86034"
                           yFract="0.6377399"
                           z3="5.74142"
                           zFract="0.25167276"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23696"
                           xFract="0.28846166"
                           y3="1.29664"
                           yFract="0.28909817"
                           z3="7.45809"
                           zFract="0.34302558"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53771"
                           xFract="0.29265328"
                           y3="3.52315"
                           yFract="0.78551967"
                           z3="7.73129"
                           zFract="0.348435"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81751"
                           xFract="0.78506243"
                           y3="1.3173"
                           yFract="0.29370452"
                           z3="7.73229"
                           zFract="0.34847329"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08887"
                           xFract="0.78534911"
                           y3="3.52781"
                           yFract="0.78655867"
                           z3="7.89541"
                           zFract="0.34880401"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.34248"
                           xFract="0.32993025"
                           y3="1.10694"
                           yFract="0.24680276"
                           z3="11.83884"
                           zFract="0.54958849"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.7849"
                           xFract="0.90033306"
                           y3="1.96337"
                           yFract="0.43775194"
                           z3="12.6962"
                           zFract="0.57864919"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32129"
                           xFract="0.94430773"
                           y3="4.24186"
                           yFract="0.94576288"
                           z3="9.88326"
                           zFract="0.43778162"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.117">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06131"
                           xFract="0.13690546"
                           y3="0.61476"
                           yFract="0.13706657"
                           z3="5.34573"
                           zFract="0.24795984"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35634"
                           xFract="0.13654608"
                           y3="2.87229"
                           yFract="0.64040427"
                           z3="5.50806"
                           zFract="0.24810648"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66167"
                           xFract="0.63935297"
                           y3="0.61726"
                           yFract="0.13762397"
                           z3="5.50773"
                           zFract="0.24809053"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94014"
                           xFract="0.63741357"
                           y3="2.86019"
                           yFract="0.63770646"
                           z3="5.74092"
                           zFract="0.25165036"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23646"
                           xFract="0.28839054"
                           y3="1.29641"
                           yFract="0.28904689"
                           z3="7.45714"
                           zFract="0.34298262"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53702"
                           xFract="0.29250545"
                           y3="3.52328"
                           yFract="0.78554866"
                           z3="7.7317"
                           zFract="0.34845611"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81708"
                           xFract="0.78509814"
                           y3="1.31623"
                           yFract="0.29346595"
                           z3="7.7327"
                           zFract="0.34849565"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08935"
                           xFract="0.78542191"
                           y3="3.52799"
                           yFract="0.7865988"
                           z3="7.89598"
                           zFract="0.3488292"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.34043"
                           xFract="0.329605"
                           y3="1.1063"
                           yFract="0.24666007"
                           z3="11.83738"
                           zFract="0.54952664"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.7851"
                           xFract="0.90049834"
                           y3="1.96223"
                           yFract="0.43749777"
                           z3="12.69423"
                           zFract="0.57855763"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32099"
                           xFract="0.94429416"
                           y3="4.24146"
                           yFract="0.94567369"
                           z3="9.88222"
                           zFract="0.43773412"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.118">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06126"
                           xFract="0.13688357"
                           y3="0.61487"
                           yFract="0.13709109"
                           z3="5.34588"
                           zFract="0.24796687"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35621"
                           xFract="0.13654872"
                           y3="2.87204"
                           yFract="0.64034853"
                           z3="5.50819"
                           zFract="0.24811341"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66158"
                           xFract="0.63934445"
                           y3="0.61718"
                           yFract="0.13760613"
                           z3="5.50785"
                           zFract="0.24809658"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94005"
                           xFract="0.63740062"
                           y3="2.86015"
                           yFract="0.63769754"
                           z3="5.74077"
                           zFract="0.25164361"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23631"
                           xFract="0.28836931"
                           y3="1.29634"
                           yFract="0.28903129"
                           z3="7.45686"
                           zFract="0.34296996"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53682"
                           xFract="0.29246234"
                           y3="3.52332"
                           yFract="0.78555758"
                           z3="7.73182"
                           zFract="0.34846228"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81696"
                           xFract="0.78511048"
                           y3="1.31591"
                           yFract="0.2933946"
                           z3="7.73282"
                           zFract="0.34850218"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08949"
                           xFract="0.78544343"
                           y3="3.52804"
                           yFract="0.78660995"
                           z3="7.89615"
                           zFract="0.34883673"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.33982"
                           xFract="0.32950817"
                           y3="1.10611"
                           yFract="0.2466177"
                           z3="11.83695"
                           zFract="0.54950844"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.78516"
                           xFract="0.9005477"
                           y3="1.96189"
                           yFract="0.43742196"
                           z3="12.69364"
                           zFract="0.57853021"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.3209"
                           xFract="0.94428897"
                           y3="4.24135"
                           yFract="0.94564917"
                           z3="9.88191"
                           zFract="0.43771994"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.119">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06111"
                           xFract="0.13683569"
                           y3="0.61504"
                           yFract="0.137129"
                           z3="5.34621"
                           zFract="0.24798258"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35595"
                           xFract="0.1365562"
                           y3="2.87152"
                           yFract="0.64023259"
                           z3="5.5084"
                           zFract="0.24812493"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66148"
                           xFract="0.63935622"
                           y3="0.6169"
                           yFract="0.1375437"
                           z3="5.50801"
                           zFract="0.24810488"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93984"
                           xFract="0.63736779"
                           y3="2.86008"
                           yFract="0.63768193"
                           z3="5.74063"
                           zFract="0.25163774"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23613"
                           xFract="0.28833785"
                           y3="1.29631"
                           yFract="0.2890246"
                           z3="7.45611"
                           zFract="0.34293517"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53679"
                           xFract="0.29243877"
                           y3="3.52348"
                           yFract="0.78559325"
                           z3="7.73213"
                           zFract="0.34847671"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81683"
                           xFract="0.78513199"
                           y3="1.31549"
                           yFract="0.29330096"
                           z3="7.73312"
                           zFract="0.34851741"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08989"
                           xFract="0.78550521"
                           y3="3.52818"
                           yFract="0.78664116"
                           z3="7.89647"
                           zFract="0.34885043"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.33973"
                           xFract="0.32957518"
                           y3="1.10535"
                           yFract="0.24644826"
                           z3="11.8360"
                           zFract="0.54946518"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.7843"
                           xFract="0.90038588"
                           y3="1.96185"
                           yFract="0.43741305"
                           z3="12.6930"
                           zFract="0.57850258"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.32031"
                           xFract="0.94420823"
                           y3="4.24105"
                           yFract="0.94558228"
                           z3="9.88133"
                           zFract="0.4376948"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.120">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06086"
                           xFract="0.13675515"
                           y3="0.61533"
                           yFract="0.13719365"
                           z3="5.34674"
                           zFract="0.24800781"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35553"
                           xFract="0.13657052"
                           y3="2.87066"
                           yFract="0.64004085"
                           z3="5.50876"
                           zFract="0.24814455"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66133"
                           xFract="0.63937942"
                           y3="0.61643"
                           yFract="0.13743891"
                           z3="5.50829"
                           zFract="0.2481193"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93949"
                           xFract="0.63731234"
                           y3="2.85997"
                           yFract="0.63765741"
                           z3="5.74041"
                           zFract="0.25162856"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23583"
                           xFract="0.28828651"
                           y3="1.29625"
                           yFract="0.28901122"
                           z3="7.45488"
                           zFract="0.34287814"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53675"
                           xFract="0.29240216"
                           y3="3.52374"
                           yFract="0.78565122"
                           z3="7.73264"
                           zFract="0.34850044"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81663"
                           xFract="0.78517107"
                           y3="1.31479"
                           yFract="0.29314489"
                           z3="7.73361"
                           zFract="0.34854226"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09055"
                           xFract="0.78560615"
                           y3="3.52842"
                           yFract="0.78669467"
                           z3="7.89699"
                           zFract="0.34887264"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.33957"
                           xFract="0.32968196"
                           y3="1.10411"
                           yFract="0.24617179"
                           z3="11.83445"
                           zFract="0.54939463"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.78289"
                           xFract="0.90012106"
                           y3="1.96178"
                           yFract="0.43739744"
                           z3="12.69194"
                           zFract="0.57845678"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31935"
                           xFract="0.94407816"
                           y3="4.24055"
                           yFract="0.9454708"
                           z3="9.88036"
                           zFract="0.43765267"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.121">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06052"
                           xFract="0.13670053"
                           y3="0.61523"
                           yFract="0.13717136"
                           z3="5.3468"
                           zFract="0.24801178"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35542"
                           xFract="0.13656258"
                           y3="2.87054"
                           yFract="0.64001409"
                           z3="5.5087"
                           zFract="0.24814224"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66142"
                           xFract="0.63944346"
                           y3="0.61601"
                           yFract="0.13734527"
                           z3="5.5082"
                           zFract="0.2481155"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93926"
                           xFract="0.6372701"
                           y3="2.85995"
                           yFract="0.63765295"
                           z3="5.74073"
                           zFract="0.25164434"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23582"
                           xFract="0.28828236"
                           y3="1.29627"
                           yFract="0.28901568"
                           z3="7.4543"
                           zFract="0.34285079"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53728"
                           xFract="0.29250907"
                           y3="3.5237"
                           yFract="0.7856423"
                           z3="7.73277"
                           zFract="0.34850511"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81662"
                           xFract="0.78515247"
                           y3="1.31494"
                           yFract="0.29317833"
                           z3="7.73376"
                           zFract="0.34854911"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09065"
                           xFract="0.7856377"
                           y3="3.52831"
                           yFract="0.78667014"
                           z3="7.89702"
                           zFract="0.34887395"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.33901"
                           xFract="0.32962368"
                           y3="1.10366"
                           yFract="0.24607145"
                           z3="11.83377"
                           zFract="0.54936493"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.7825"
                           xFract="0.90006676"
                           y3="1.96159"
                           yFract="0.43735508"
                           z3="12.6913"
                           zFract="0.57842805"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31847"
                           xFract="0.94394246"
                           y3="4.24024"
                           yFract="0.94540168"
                           z3="9.88035"
                           zFract="0.43765525"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.122">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0595"
                           xFract="0.13653665"
                           y3="0.61493"
                           yFract="0.13710447"
                           z3="5.34695"
                           zFract="0.2480223"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3551"
                           xFract="0.1365407"
                           y3="2.87018"
                           yFract="0.63993383"
                           z3="5.50855"
                           zFract="0.24813669"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66168"
                           xFract="0.63963478"
                           y3="0.61474"
                           yFract="0.13706211"
                           z3="5.50796"
                           zFract="0.24810555"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93859"
                           xFract="0.63714834"
                           y3="2.85988"
                           yFract="0.63763734"
                           z3="5.74167"
                           zFract="0.25169071"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23577"
                           xFract="0.28826714"
                           y3="1.29632"
                           yFract="0.28902683"
                           z3="7.45256"
                           zFract="0.34276881"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53889"
                           xFract="0.29283587"
                           y3="3.52356"
                           yFract="0.78561109"
                           z3="7.73318"
                           zFract="0.34852003"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81658"
                           xFract="0.78509254"
                           y3="1.31541"
                           yFract="0.29328312"
                           z3="7.73419"
                           zFract="0.34856871"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09094"
                           xFract="0.78573042"
                           y3="3.52798"
                           yFract="0.78659657"
                           z3="7.89713"
                           zFract="0.34887885"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.33734"
                           xFract="0.32944853"
                           y3="1.10233"
                           yFract="0.24577492"
                           z3="11.83172"
                           zFract="0.54927532"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.78135"
                           xFract="0.89990552"
                           y3="1.96104"
                           yFract="0.43723245"
                           z3="12.6894"
                           zFract="0.5783427"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31584"
                           xFract="0.94353507"
                           y3="4.23933"
                           yFract="0.94519879"
                           z3="9.88034"
                           zFract="0.43766389"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.123">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05746"
                           xFract="0.13621001"
                           y3="0.61432"
                           yFract="0.13696846"
                           z3="5.34727"
                           zFract="0.24804429"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35446"
                           xFract="0.13649693"
                           y3="2.86946"
                           yFract="0.63977329"
                           z3="5.50825"
                           zFract="0.24812559"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6622"
                           xFract="0.64001741"
                           y3="0.6122"
                           yFract="0.13649579"
                           z3="5.50748"
                           zFract="0.24808566"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93724"
                           xFract="0.6369029"
                           y3="2.85974"
                           yFract="0.63760613"
                           z3="5.74354"
                           zFract="0.25178301"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23568"
                           xFract="0.28823974"
                           y3="1.29641"
                           yFract="0.28904689"
                           z3="7.44909"
                           zFract="0.34260531"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54211"
                           xFract="0.29348838"
                           y3="3.52329"
                           yFract="0.78555089"
                           z3="7.7340"
                           zFract="0.34854985"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8165"
                           xFract="0.78497268"
                           y3="1.31635"
                           yFract="0.2934927"
                           z3="7.73505"
                           zFract="0.34860792"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09153"
                           xFract="0.78591778"
                           y3="3.52732"
                           yFract="0.78644941"
                           z3="7.89733"
                           zFract="0.34888768"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.3340"
                           xFract="0.32909935"
                           y3="1.09966"
                           yFract="0.24517962"
                           z3="11.82762"
                           zFract="0.5490961"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.77906"
                           xFract="0.89958496"
                           y3="1.95994"
                           yFract="0.43698719"
                           z3="12.68559"
                           zFract="0.57817151"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31058"
                           xFract="0.94272141"
                           y3="4.2375"
                           yFract="0.94479077"
                           z3="9.88031"
                           zFract="0.43768071"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.124">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05848"
                           xFract="0.13637388"
                           y3="0.61462"
                           yFract="0.13703535"
                           z3="5.34711"
                           zFract="0.24803331"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35478"
                           xFract="0.13651882"
                           y3="2.86982"
                           yFract="0.63985356"
                           z3="5.5084"
                           zFract="0.24813114"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66194"
                           xFract="0.63982609"
                           y3="0.61347"
                           yFract="0.13677895"
                           z3="5.50772"
                           zFract="0.24809561"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93792"
                           xFract="0.63702659"
                           y3="2.85981"
                           yFract="0.63762174"
                           z3="5.7426"
                           zFract="0.25173661"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23573"
                           xFract="0.28825496"
                           y3="1.29636"
                           yFract="0.28903574"
                           z3="7.45083"
                           zFract="0.34268729"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5405"
                           xFract="0.29316157"
                           y3="3.52343"
                           yFract="0.7855821"
                           z3="7.73359"
                           zFract="0.34853493"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81654"
                           xFract="0.78503261"
                           y3="1.31588"
                           yFract="0.29338791"
                           z3="7.73462"
                           zFract="0.34858832"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09124"
                           xFract="0.78582507"
                           y3="3.52765"
                           yFract="0.78652299"
                           z3="7.89723"
                           zFract="0.34888325"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.33568"
                           xFract="0.32927532"
                           y3="1.1010"
                           yFract="0.24547838"
                           z3="11.82968"
                           zFract="0.54918614"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.78021"
                           xFract="0.8997451"
                           y3="1.9605"
                           yFract="0.43711205"
                           z3="12.6875"
                           zFract="0.57825731"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31322"
                           xFract="0.94313073"
                           y3="4.23841"
                           yFract="0.94499367"
                           z3="9.88032"
                           zFract="0.43767205"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.125">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05797"
                           xFract="0.13633304"
                           y3="0.6141"
                           yFract="0.13691941"
                           z3="5.34651"
                           zFract="0.24800736"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3550"
                           xFract="0.13654358"
                           y3="2.86998"
                           yFract="0.63988923"
                           z3="5.50769"
                           zFract="0.24809676"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66176"
                           xFract="0.63980684"
                           y3="0.61333"
                           yFract="0.13674773"
                           z3="5.5073"
                           zFract="0.24807656"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93758"
                           xFract="0.63699751"
                           y3="2.85948"
                           yFract="0.63754816"
                           z3="5.74238"
                           zFract="0.25172777"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23611"
                           xFract="0.2883462"
                           y3="1.2962"
                           yFract="0.28900007"
                           z3="7.45095"
                           zFract="0.34269212"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54031"
                           xFract="0.29309374"
                           y3="3.52371"
                           yFract="0.78564453"
                           z3="7.7340"
                           zFract="0.34855434"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81671"
                           xFract="0.78507769"
                           y3="1.31577"
                           yFract="0.29336339"
                           z3="7.73507"
                           zFract="0.34860923"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09169"
                           xFract="0.78593539"
                           y3="3.52744"
                           yFract="0.78647617"
                           z3="7.89732"
                           zFract="0.34888655"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.33446"
                           xFract="0.32911609"
                           y3="1.10031"
                           yFract="0.24532454"
                           z3="11.82875"
                           zFract="0.54914697"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.77996"
                           xFract="0.8997423"
                           y3="1.96009"
                           yFract="0.43702064"
                           z3="12.68634"
                           zFract="0.57820402"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31155"
                           xFract="0.94287229"
                           y3="4.23783"
                           yFract="0.94486435"
                           z3="9.88019"
                           zFract="0.4376717"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.126">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05767"
                           xFract="0.13630947"
                           y3="0.61379"
                           yFract="0.1368503"
                           z3="5.34615"
                           zFract="0.24799177"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35513"
                           xFract="0.1365576"
                           y3="2.87008"
                           yFract="0.63991153"
                           z3="5.50727"
                           zFract="0.24807642"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66166"
                           xFract="0.63979639"
                           y3="0.61325"
                           yFract="0.1367299"
                           z3="5.50705"
                           zFract="0.24806519"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93738"
                           xFract="0.63698105"
                           y3="2.85928"
                           yFract="0.63750357"
                           z3="5.74225"
                           zFract="0.25172255"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23634"
                           xFract="0.28840177"
                           y3="1.2961"
                           yFract="0.28897778"
                           z3="7.45101"
                           zFract="0.34269445"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5402"
                           xFract="0.29305471"
                           y3="3.52387"
                           yFract="0.7856802"
                           z3="7.73424"
                           zFract="0.34856571"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81681"
                           xFract="0.78510369"
                           y3="1.31571"
                           yFract="0.29335001"
                           z3="7.73534"
                           zFract="0.34862177"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09195"
                           xFract="0.78599898"
                           y3="3.52732"
                           yFract="0.78644941"
                           z3="7.89737"
                           zFract="0.34888835"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.33374"
                           xFract="0.32902132"
                           y3="1.09991"
                           yFract="0.24523536"
                           z3="11.8282"
                           zFract="0.54912378"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.77981"
                           xFract="0.89973996"
                           y3="1.95985"
                           yFract="0.43696713"
                           z3="12.68565"
                           zFract="0.57817232"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.31055"
                           xFract="0.94271894"
                           y3="4.23747"
                           yFract="0.94478409"
                           z3="9.88011"
                           zFract="0.43767142"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.127">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05769"
                           xFract="0.13635887"
                           y3="0.61338"
                           yFract="0.13675888"
                           z3="5.34576"
                           zFract="0.247974"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35524"
                           xFract="0.13658998"
                           y3="2.86998"
                           yFract="0.63988923"
                           z3="5.50672"
                           zFract="0.24805034"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6611"
                           xFract="0.63966592"
                           y3="0.61345"
                           yFract="0.13677449"
                           z3="5.50675"
                           zFract="0.24805233"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93738"
                           xFract="0.63701659"
                           y3="2.85896"
                           yFract="0.63743222"
                           z3="5.74205"
                           zFract="0.25171366"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23674"
                           xFract="0.2885002"
                           y3="1.29591"
                           yFract="0.28893541"
                           z3="7.45139"
                           zFract="0.34271153"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53956"
                           xFract="0.29289432"
                           y3="3.5242"
                           yFract="0.78575378"
                           z3="7.73445"
                           zFract="0.3485769"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81704"
                           xFract="0.78516593"
                           y3="1.31555"
                           yFract="0.29331434"
                           z3="7.73555"
                           zFract="0.34863127"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09217"
                           xFract="0.78607372"
                           y3="3.52703"
                           yFract="0.78638476"
                           z3="7.89706"
                           zFract="0.34887359"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.33352"
                           xFract="0.32914094"
                           y3="1.09845"
                           yFract="0.24490984"
                           z3="11.8269"
                           zFract="0.54906556"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.7786"
                           xFract="0.89950159"
                           y3="1.95989"
                           yFract="0.43697605"
                           z3="12.68484"
                           zFract="0.57813756"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.30899"
                           xFract="0.94248287"
                           y3="4.23688"
                           yFract="0.94465254"
                           z3="9.88015"
                           zFract="0.43767879"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.128">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05769"
                           xFract="0.13636664"
                           y3="0.61331"
                           yFract="0.13674328"
                           z3="5.3457"
                           zFract="0.24797129"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35526"
                           xFract="0.13659495"
                           y3="2.86997"
                           yFract="0.639887"
                           z3="5.50664"
                           zFract="0.24804652"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66102"
                           xFract="0.63964712"
                           y3="0.61348"
                           yFract="0.13678118"
                           z3="5.50671"
                           zFract="0.24805062"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93738"
                           xFract="0.63702215"
                           y3="2.85891"
                           yFract="0.63742107"
                           z3="5.74202"
                           zFract="0.25171233"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2368"
                           xFract="0.28851513"
                           y3="1.29588"
                           yFract="0.28892872"
                           z3="7.45144"
                           zFract="0.34271377"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53947"
                           xFract="0.29287137"
                           y3="3.52425"
                           yFract="0.78576493"
                           z3="7.73449"
                           zFract="0.34857897"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81708"
                           xFract="0.78517588"
                           y3="1.31553"
                           yFract="0.29330988"
                           z3="7.73558"
                           zFract="0.34863261"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09221"
                           xFract="0.78608701"
                           y3="3.52698"
                           yFract="0.78637361"
                           z3="7.89702"
                           zFract="0.34887167"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.33349"
                           xFract="0.32915846"
                           y3="1.09824"
                           yFract="0.24486301"
                           z3="11.82671"
                           zFract="0.54905704"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.77843"
                           xFract="0.89946761"
                           y3="1.9599"
                           yFract="0.43697827"
                           z3="12.68472"
                           zFract="0.57813237"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.30876"
                           xFract="0.9424484"
                           y3="4.23679"
                           yFract="0.94463247"
                           z3="9.88016"
                           zFract="0.43768008"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.129">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05788"
                           xFract="0.13642559"
                           y3="0.61311"
                           yFract="0.13669868"
                           z3="5.34568"
                           zFract="0.24797014"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35523"
                           xFract="0.13660915"
                           y3="2.86979"
                           yFract="0.63984687"
                           z3="5.50645"
                           zFract="0.24803795"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66057"
                           xFract="0.6395368"
                           y3="0.61369"
                           yFract="0.136828"
                           z3="5.50662"
                           zFract="0.24804733"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93752"
                           xFract="0.63707476"
                           y3="2.85868"
                           yFract="0.63736979"
                           z3="5.74199"
                           zFract="0.25171089"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23705"
                           xFract="0.28857568"
                           y3="1.29577"
                           yFract="0.2889042"
                           z3="7.45172"
                           zFract="0.34272643"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5390"
                           xFract="0.29276385"
                           y3="3.5244"
                           yFract="0.78579837"
                           z3="7.73446"
                           zFract="0.34857866"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81726"
                           xFract="0.78521956"
                           y3="1.31545"
                           yFract="0.29329204"
                           z3="7.73559"
                           zFract="0.34863269"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09218"
                           xFract="0.78610897"
                           y3="3.52673"
                           yFract="0.78631787"
                           z3="7.89657"
                           zFract="0.34885095"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.33267"
                           xFract="0.32911877"
                           y3="1.09717"
                           yFract="0.24462445"
                           z3="11.82586"
                           zFract="0.54902111"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.7781"
                           xFract="0.89941825"
                           y3="1.95977"
                           yFract="0.43694929"
                           z3="12.68392"
                           zFract="0.57809582"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.30762"
                           xFract="0.94227687"
                           y3="4.23635"
                           yFract="0.94453437"
                           z3="9.88026"
                           zFract="0.43768882"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.130">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05844"
                           xFract="0.1366016"
                           y3="0.6125"
                           yFract="0.13656268"
                           z3="5.34561"
                           zFract="0.24796624"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35515"
                           xFract="0.13665143"
                           y3="2.86927"
                           yFract="0.63973093"
                           z3="5.5059"
                           zFract="0.24801312"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65921"
                           xFract="0.63920279"
                           y3="0.61433"
                           yFract="0.13697069"
                           z3="5.50636"
                           zFract="0.24803793"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93794"
                           xFract="0.63723481"
                           y3="2.85797"
                           yFract="0.63721149"
                           z3="5.74191"
                           zFract="0.25170709"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23782"
                           xFract="0.28876342"
                           y3="1.29542"
                           yFract="0.28882616"
                           z3="7.45254"
                           zFract="0.34276346"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53758"
                           xFract="0.29244045"
                           y3="3.52484"
                           yFract="0.78589648"
                           z3="7.73437"
                           zFract="0.34857778"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81779"
                           xFract="0.78534868"
                           y3="1.31521"
                           yFract="0.29323853"
                           z3="7.73559"
                           zFract="0.34863156"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0921"
                           xFract="0.78617903"
                           y3="3.52596"
                           yFract="0.78614619"
                           z3="7.89525"
                           zFract="0.34879023"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.33021"
                           xFract="0.3290008"
                           y3="1.09395"
                           yFract="0.24390652"
                           z3="11.82332"
                           zFract="0.54891383"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.77712"
                           xFract="0.89927432"
                           y3="1.95936"
                           yFract="0.43685788"
                           z3="12.68152"
                           zFract="0.57798618"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.30421"
                           xFract="0.94176422"
                           y3="4.23503"
                           yFract="0.94424006"
                           z3="9.88054"
                           zFract="0.43771406"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.131">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05837"
                           xFract="0.13658696"
                           y3="0.61251"
                           yFract="0.13656491"
                           z3="5.34607"
                           zFract="0.24798811"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35498"
                           xFract="0.1366219"
                           y3="2.86924"
                           yFract="0.63972424"
                           z3="5.50621"
                           zFract="0.24802828"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65948"
                           xFract="0.63926276"
                           y3="0.61426"
                           yFract="0.13695509"
                           z3="5.5065"
                           zFract="0.24804386"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93802"
                           xFract="0.6372736"
                           y3="2.85776"
                           yFract="0.63716467"
                           z3="5.74208"
                           zFract="0.25171523"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23784"
                           xFract="0.28876728"
                           y3="1.29542"
                           yFract="0.28882616"
                           z3="7.45273"
                           zFract="0.34277236"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53755"
                           xFract="0.2924502"
                           y3="3.5247"
                           yFract="0.78586526"
                           z3="7.73413"
                           zFract="0.34856678"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81778"
                           xFract="0.7853623"
                           y3="1.31507"
                           yFract="0.29320732"
                           z3="7.73538"
                           zFract="0.34862192"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09168"
                           xFract="0.78612004"
                           y3="3.52576"
                           yFract="0.7861016"
                           z3="7.8947"
                           zFract="0.34876585"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.32816"
                           xFract="0.32875663"
                           y3="1.09258"
                           yFract="0.24360106"
                           z3="11.82235"
                           zFract="0.5488763"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.77715"
                           xFract="0.89933454"
                           y3="1.95887"
                           yFract="0.43674863"
                           z3="12.68027"
                           zFract="0.57792797"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.3032"
                           xFract="0.94163116"
                           y3="4.23447"
                           yFract="0.94411521"
                           z3="9.88031"
                           zFract="0.43770707"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.132">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05832"
                           xFract="0.13657507"
                           y3="0.61253"
                           yFract="0.13656937"
                           z3="5.3464"
                           zFract="0.24800378"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35486"
                           xFract="0.13660203"
                           y3="2.86921"
                           yFract="0.63971755"
                           z3="5.50642"
                           zFract="0.24803857"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65966"
                           xFract="0.63930422"
                           y3="0.6142"
                           yFract="0.13694171"
                           z3="5.5066"
                           zFract="0.24804816"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93807"
                           xFract="0.63729992"
                           y3="2.85761"
                           yFract="0.63713123"
                           z3="5.74219"
                           zFract="0.25172052"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23785"
                           xFract="0.28876922"
                           y3="1.29542"
                           yFract="0.28882616"
                           z3="7.45286"
                           zFract="0.34277846"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53752"
                           xFract="0.2924544"
                           y3="3.52461"
                           yFract="0.78584519"
                           z3="7.73396"
                           zFract="0.348559"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81777"
                           xFract="0.78537036"
                           y3="1.31498"
                           yFract="0.29318725"
                           z3="7.73522"
                           zFract="0.34861456"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09138"
                           xFract="0.78607759"
                           y3="3.52562"
                           yFract="0.78607038"
                           z3="7.89431"
                           zFract="0.34874856"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.32673"
                           xFract="0.32858568"
                           y3="1.09163"
                           yFract="0.24338925"
                           z3="11.82167"
                           zFract="0.54884995"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.77718"
                           xFract="0.89937921"
                           y3="1.95852"
                           yFract="0.43667059"
                           z3="12.67939"
                           zFract="0.57788698"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.30249"
                           xFract="0.9415361"
                           y3="4.23409"
                           yFract="0.94403048"
                           z3="9.88014"
                           zFract="0.43770173"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.133">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05825"
                           xFract="0.1365582"
                           y3="0.61256"
                           yFract="0.13657606"
                           z3="5.34665"
                           zFract="0.24801572"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35478"
                           xFract="0.13658545"
                           y3="2.86922"
                           yFract="0.63971978"
                           z3="5.50664"
                           zFract="0.24804916"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65992"
                           xFract="0.6393656"
                           y3="0.6141"
                           yFract="0.13691941"
                           z3="5.50668"
                           zFract="0.24805135"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93806"
                           xFract="0.63730688"
                           y3="2.85753"
                           yFract="0.63711339"
                           z3="5.74223"
                           zFract="0.25172257"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23779"
                           xFract="0.2887554"
                           y3="1.29544"
                           yFract="0.28883062"
                           z3="7.45294"
                           zFract="0.34278237"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53758"
                           xFract="0.29248044"
                           y3="3.52448"
                           yFract="0.78581621"
                           z3="7.73385"
                           zFract="0.34855386"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81771"
                           xFract="0.78537098"
                           y3="1.31487"
                           yFract="0.29316272"
                           z3="7.73512"
                           zFract="0.3486102"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0911"
                           xFract="0.78603123"
                           y3="3.52555"
                           yFract="0.78605478"
                           z3="7.89408"
                           zFract="0.34873864"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.32592"
                           xFract="0.32854458"
                           y3="1.09059"
                           yFract="0.24315737"
                           z3="11.8210"
                           zFract="0.54882243"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.77679"
                           xFract="0.89930826"
                           y3="1.95848"
                           yFract="0.43666167"
                           z3="12.67887"
                           zFract="0.57786365"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.30207"
                           xFract="0.94148711"
                           y3="4.2338"
                           yFract="0.94396582"
                           z3="9.87991"
                           zFract="0.43769259"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.134">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05804"
                           xFract="0.13650428"
                           y3="0.61268"
                           yFract="0.13660281"
                           z3="5.34742"
                           zFract="0.24805243"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35453"
                           xFract="0.13653601"
                           y3="2.86923"
                           yFract="0.63972201"
                           z3="5.50729"
                           zFract="0.24808051"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66068"
                           xFract="0.63954807"
                           y3="0.61378"
                           yFract="0.13684807"
                           z3="5.50692"
                           zFract="0.24806101"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93801"
                           xFract="0.63732164"
                           y3="2.85731"
                           yFract="0.63706434"
                           z3="5.74235"
                           zFract="0.25172874"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23761"
                           xFract="0.28871393"
                           y3="1.2955"
                           yFract="0.288844"
                           z3="7.45318"
                           zFract="0.34279411"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53776"
                           xFract="0.29255966"
                           y3="3.52408"
                           yFract="0.78572703"
                           z3="7.73349"
                           zFract="0.34853703"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81752"
                           xFract="0.78536979"
                           y3="1.31455"
                           yFract="0.29309138"
                           z3="7.73479"
                           zFract="0.34859573"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09026"
                           xFract="0.78588994"
                           y3="3.52536"
                           yFract="0.78601241"
                           z3="7.89338"
                           zFract="0.34870838"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.32351"
                           xFract="0.32842406"
                           y3="1.08748"
                           yFract="0.24246397"
                           z3="11.81902"
                           zFract="0.54874122"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.77562"
                           xFract="0.89909428"
                           y3="1.95837"
                           yFract="0.43663715"
                           z3="12.67729"
                           zFract="0.57779272"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.30082"
                           xFract="0.94133985"
                           y3="4.23295"
                           yFract="0.94377631"
                           z3="9.87921"
                           zFract="0.43766461"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.135">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05762"
                           xFract="0.13639865"
                           y3="0.6129"
                           yFract="0.13665186"
                           z3="5.34895"
                           zFract="0.24812542"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35403"
                           xFract="0.13643601"
                           y3="2.86926"
                           yFract="0.6397287"
                           z3="5.5086"
                           zFract="0.24814367"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6622"
                           xFract="0.63991301"
                           y3="0.61314"
                           yFract="0.13670537"
                           z3="5.5074"
                           zFract="0.24808032"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93793"
                           xFract="0.63735615"
                           y3="2.85686"
                           yFract="0.63696401"
                           z3="5.74258"
                           zFract="0.25174057"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23724"
                           xFract="0.28863018"
                           y3="1.29561"
                           yFract="0.28886853"
                           z3="7.45367"
                           zFract="0.34281809"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53811"
                           xFract="0.29271506"
                           y3="3.52329"
                           yFract="0.78555089"
                           z3="7.73278"
                           zFract="0.34850387"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81715"
                           xFract="0.78537044"
                           y3="1.3139"
                           yFract="0.29294645"
                           z3="7.73414"
                           zFract="0.34856723"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08858"
                           xFract="0.78560846"
                           y3="3.52497"
                           yFract="0.78592546"
                           z3="7.89197"
                           zFract="0.34864739"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.31868"
                           xFract="0.32818109"
                           y3="1.08126"
                           yFract="0.24107716"
                           z3="11.81504"
                           zFract="0.54857789"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.77329"
                           xFract="0.89866937"
                           y3="1.95814"
                           yFract="0.43658587"
                           z3="12.67414"
                           zFract="0.5776513"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.29832"
                           xFract="0.94104644"
                           y3="4.23124"
                           yFract="0.94339505"
                           z3="9.87782"
                           zFract="0.43760914"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.136">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05793"
                           xFract="0.13646635"
                           y3="0.61283"
                           yFract="0.13663625"
                           z3="5.34885"
                           zFract="0.24811992"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35422"
                           xFract="0.13648607"
                           y3="2.86914"
                           yFract="0.63970195"
                           z3="5.50848"
                           zFract="0.24813767"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66213"
                           xFract="0.63990725"
                           y3="0.61307"
                           yFract="0.13668977"
                           z3="5.5073"
                           zFract="0.24807592"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93766"
                           xFract="0.63728952"
                           y3="2.85699"
                           yFract="0.63699299"
                           z3="5.74203"
                           zFract="0.2517152"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23706"
                           xFract="0.28860982"
                           y3="1.29548"
                           yFract="0.28883954"
                           z3="7.45377"
                           zFract="0.34282354"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53796"
                           xFract="0.29271161"
                           y3="3.52306"
                           yFract="0.78549961"
                           z3="7.7330"
                           zFract="0.34851506"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81691"
                           xFract="0.78537847"
                           y3="1.31341"
                           yFract="0.2928372"
                           z3="7.7344"
                           zFract="0.348581"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08831"
                           xFract="0.78555182"
                           y3="3.52501"
                           yFract="0.78593438"
                           z3="7.89215"
                           zFract="0.34865659"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.31705"
                           xFract="0.32816472"
                           y3="1.07857"
                           yFract="0.2404774"
                           z3="11.81337"
                           zFract="0.54850835"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.7719"
                           xFract="0.8983651"
                           y3="1.95846"
                           yFract="0.43665721"
                           z3="12.67312"
                           zFract="0.57760669"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.29769"
                           xFract="0.94098795"
                           y3="4.23067"
                           yFract="0.94326796"
                           z3="9.87695"
                           zFract="0.43757089"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.137">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05852"
                           xFract="0.13659486"
                           y3="0.6127"
                           yFract="0.13660727"
                           z3="5.34866"
                           zFract="0.24810948"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35459"
                           xFract="0.13658204"
                           y3="2.86892"
                           yFract="0.6396529"
                           z3="5.50827"
                           zFract="0.24812706"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66199"
                           xFract="0.63989351"
                           y3="0.61295"
                           yFract="0.13666301"
                           z3="5.50712"
                           zFract="0.24806804"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93715"
                           xFract="0.63716315"
                           y3="2.85724"
                           yFract="0.63704873"
                           z3="5.74098"
                           zFract="0.25166674"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23671"
                           xFract="0.2885677"
                           y3="1.29525"
                           yFract="0.28878826"
                           z3="7.45396"
                           zFract="0.3428339"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53768"
                           xFract="0.29270634"
                           y3="3.52262"
                           yFract="0.78540151"
                           z3="7.73342"
                           zFract="0.3485364"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81645"
                           xFract="0.7853906"
                           y3="1.3125"
                           yFract="0.29263431"
                           z3="7.73489"
                           zFract="0.34860695"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08781"
                           xFract="0.78544849"
                           y3="3.52507"
                           yFract="0.78594776"
                           z3="7.8925"
                           zFract="0.34867444"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.31395"
                           xFract="0.3281296"
                           y3="1.07349"
                           yFract="0.23934477"
                           z3="11.81022"
                           zFract="0.54837726"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.76928"
                           xFract="0.89779194"
                           y3="1.95906"
                           yFract="0.43679099"
                           z3="12.67119"
                           zFract="0.57752225"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.29651"
                           xFract="0.94087977"
                           y3="4.22959"
                           yFract="0.94302717"
                           z3="9.87532"
                           zFract="0.43749924"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.138">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05874"
                           xFract="0.13664294"
                           y3="0.61265"
                           yFract="0.13659612"
                           z3="5.34849"
                           zFract="0.24810091"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35472"
                           xFract="0.13661717"
                           y3="2.86883"
                           yFract="0.63963283"
                           z3="5.5081"
                           zFract="0.24811882"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66184"
                           xFract="0.63986562"
                           y3="0.61294"
                           yFract="0.13666078"
                           z3="5.50704"
                           zFract="0.24806472"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9370"
                           xFract="0.63712416"
                           y3="2.85733"
                           yFract="0.6370688"
                           z3="5.74066"
                           zFract="0.25165194"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23658"
                           xFract="0.28855368"
                           y3="1.29515"
                           yFract="0.28876596"
                           z3="7.45396"
                           zFract="0.34283444"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53758"
                           xFract="0.29270367"
                           y3="3.52247"
                           yFract="0.78536806"
                           z3="7.73357"
                           zFract="0.34854402"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81631"
                           xFract="0.78538797"
                           y3="1.31228"
                           yFract="0.29258526"
                           z3="7.73503"
                           zFract="0.34861432"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08767"
                           xFract="0.78542364"
                           y3="3.52505"
                           yFract="0.7859433"
                           z3="7.89267"
                           zFract="0.34868289"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.31245"
                           xFract="0.32799731"
                           y3="1.07207"
                           yFract="0.23902816"
                           z3="11.80933"
                           zFract="0.54834199"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.76888"
                           xFract="0.89771794"
                           y3="1.95903"
                           yFract="0.4367843"
                           z3="12.67042"
                           zFract="0.57748714"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.29615"
                           xFract="0.94085015"
                           y3="4.22923"
                           yFract="0.9429469"
                           z3="9.87485"
                           zFract="0.43747872"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.139">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05939"
                           xFract="0.13678415"
                           y3="0.61251"
                           yFract="0.13656491"
                           z3="5.34796"
                           zFract="0.24807428"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35514"
                           xFract="0.13672613"
                           y3="2.86858"
                           yFract="0.63957709"
                           z3="5.5076"
                           zFract="0.24809445"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66138"
                           xFract="0.63978002"
                           y3="0.61291"
                           yFract="0.13665409"
                           z3="5.5068"
                           zFract="0.24805478"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93655"
                           xFract="0.63700717"
                           y3="2.8576"
                           yFract="0.637129"
                           z3="5.7397"
                           zFract="0.25160752"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23618"
                           xFract="0.28850744"
                           y3="1.29487"
                           yFract="0.28870354"
                           z3="7.45397"
                           zFract="0.34283653"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53728"
                           xFract="0.29269676"
                           y3="3.52201"
                           yFract="0.7852655"
                           z3="7.73401"
                           zFract="0.34856639"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81586"
                           xFract="0.78537427"
                           y3="1.31162"
                           yFract="0.29243811"
                           z3="7.73545"
                           zFract="0.34863653"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08727"
                           xFract="0.78535409"
                           y3="3.52498"
                           yFract="0.78592769"
                           z3="7.89317"
                           zFract="0.34870774"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.30795"
                           xFract="0.32760046"
                           y3="1.06781"
                           yFract="0.23807836"
                           z3="11.80666"
                           zFract="0.5482362"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.7677"
                           xFract="0.89750203"
                           y3="1.95892"
                           yFract="0.43675977"
                           z3="12.6681"
                           zFract="0.57738135"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.29508"
                           xFract="0.94076546"
                           y3="4.22813"
                           yFract="0.94270164"
                           z3="9.87343"
                           zFract="0.4374167"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.140">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0607"
                           xFract="0.1370674"
                           y3="0.61224"
                           yFract="0.13650471"
                           z3="5.34692"
                           zFract="0.24802192"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35597"
                           xFract="0.13694212"
                           y3="2.86808"
                           yFract="0.63946561"
                           z3="5.5066"
                           zFract="0.24804574"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66048"
                           xFract="0.63961269"
                           y3="0.61285"
                           yFract="0.13664071"
                           z3="5.50632"
                           zFract="0.24803485"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93565"
                           xFract="0.63677209"
                           y3="2.85815"
                           yFract="0.63725162"
                           z3="5.73778"
                           zFract="0.25151867"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23539"
                           xFract="0.28841802"
                           y3="1.2943"
                           yFract="0.28857645"
                           z3="7.4540"
                           zFract="0.34284118"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53668"
                           xFract="0.29268294"
                           y3="3.52109"
                           yFract="0.78506038"
                           z3="7.73489"
                           zFract="0.34861115"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81498"
                           xFract="0.78534963"
                           y3="1.31031"
                           yFract="0.29214603"
                           z3="7.7363"
                           zFract="0.34868133"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08646"
                           xFract="0.78521304"
                           y3="3.52484"
                           yFract="0.78589648"
                           z3="7.89416"
                           zFract="0.34875699"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.29895"
                           xFract="0.32680675"
                           y3="1.05929"
                           yFract="0.23617874"
                           z3="11.80131"
                           zFract="0.54802415"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.76533"
                           xFract="0.89706827"
                           y3="1.9587"
                           yFract="0.43671072"
                           z3="12.66348"
                           zFract="0.57717072"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.29293"
                           xFract="0.94059303"
                           y3="4.22594"
                           yFract="0.94221336"
                           z3="9.87058"
                           zFract="0.43729218"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.141">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06082"
                           xFract="0.13708838"
                           y3="0.61226"
                           yFract="0.13650917"
                           z3="5.3466"
                           zFract="0.24800645"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35602"
                           xFract="0.13695623"
                           y3="2.86804"
                           yFract="0.63945669"
                           z3="5.50635"
                           zFract="0.24803388"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66032"
                           xFract="0.63958842"
                           y3="0.61279"
                           yFract="0.13662734"
                           z3="5.50628"
                           zFract="0.24803352"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93559"
                           xFract="0.63676938"
                           y3="2.85807"
                           yFract="0.63723379"
                           z3="5.73774"
                           zFract="0.25151709"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23507"
                           xFract="0.28837059"
                           y3="1.29417"
                           yFract="0.28854746"
                           z3="7.45374"
                           zFract="0.34283006"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53666"
                           xFract="0.29273127"
                           y3="3.52062"
                           yFract="0.78495559"
                           z3="7.73484"
                           zFract="0.34860964"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81474"
                           xFract="0.78529435"
                           y3="1.31039"
                           yFract="0.29216387"
                           z3="7.73603"
                           zFract="0.34866916"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08593"
                           xFract="0.78516166"
                           y3="3.52438"
                           yFract="0.78579391"
                           z3="7.89407"
                           zFract="0.34875504"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.29522"
                           xFract="0.32648434"
                           y3="1.0557"
                           yFract="0.23537832"
                           z3="11.79918"
                           zFract="0.54794048"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.7644"
                           xFract="0.89689847"
                           y3="1.95861"
                           yFract="0.43669066"
                           z3="12.66159"
                           zFract="0.57708444"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.29198"
                           xFract="0.94052043"
                           y3="4.22494"
                           yFract="0.9419904"
                           z3="9.87023"
                           zFract="0.43728009"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.142">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06097"
                           xFract="0.13711294"
                           y3="0.6123"
                           yFract="0.13651809"
                           z3="5.34616"
                           zFract="0.2479852"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3561"
                           xFract="0.13697836"
                           y3="2.86798"
                           yFract="0.63944331"
                           z3="5.50602"
                           zFract="0.24801819"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6601"
                           xFract="0.63955477"
                           y3="0.61271"
                           yFract="0.1366095"
                           z3="5.50622"
                           zFract="0.24803146"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93551"
                           xFract="0.63676391"
                           y3="2.85798"
                           yFract="0.63721372"
                           z3="5.7377"
                           zFract="0.25151559"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23466"
                           xFract="0.28831243"
                           y3="1.29398"
                           yFract="0.2885051"
                           z3="7.4534"
                           zFract="0.34281553"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53664"
                           xFract="0.29279738"
                           y3="3.51999"
                           yFract="0.78481512"
                           z3="7.73476"
                           zFract="0.34860698"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81442"
                           xFract="0.78522027"
                           y3="1.3105"
                           yFract="0.29218839"
                           z3="7.73566"
                           zFract="0.34865245"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08523"
                           xFract="0.78509408"
                           y3="3.52377"
                           yFract="0.78565791"
                           z3="7.89394"
                           zFract="0.34875195"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.29022"
                           xFract="0.3260508"
                           y3="1.0509"
                           yFract="0.23430811"
                           z3="11.79633"
                           zFract="0.54782855"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.76316"
                           xFract="0.89667318"
                           y3="1.95848"
                           yFract="0.43666167"
                           z3="12.65906"
                           zFract="0.57696895"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.29072"
                           xFract="0.94042566"
                           y3="4.2236"
                           yFract="0.94169164"
                           z3="9.86976"
                           zFract="0.4372638"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.143">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06128"
                           xFract="0.13716509"
                           y3="0.61237"
                           yFract="0.13653369"
                           z3="5.3453"
                           zFract="0.24794364"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35626"
                           xFract="0.13702151"
                           y3="2.86787"
                           yFract="0.63941879"
                           z3="5.50536"
                           zFract="0.24798679"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65966"
                           xFract="0.63948748"
                           y3="0.61255"
                           yFract="0.13657383"
                           z3="5.50611"
                           zFract="0.24802781"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93535"
                           xFract="0.63675519"
                           y3="2.85778"
                           yFract="0.63716913"
                           z3="5.7376"
                           zFract="0.25151167"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23382"
                           xFract="0.28819112"
                           y3="1.29361"
                           yFract="0.28842261"
                           z3="7.45271"
                           zFract="0.34278604"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53659"
                           xFract="0.29292765"
                           y3="3.51873"
                           yFract="0.78453419"
                           z3="7.73461"
                           zFract="0.34860215"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81377"
                           xFract="0.78507017"
                           y3="1.31072"
                           yFract="0.29223744"
                           z3="7.73494"
                           zFract="0.34862001"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08382"
                           xFract="0.78495698"
                           y3="3.52255"
                           yFract="0.7853859"
                           z3="7.89368"
                           zFract="0.3487458"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.28022"
                           xFract="0.32518259"
                           y3="1.04131"
                           yFract="0.23216993"
                           z3="11.79063"
                           zFract="0.54760467"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.76068"
                           xFract="0.89622149"
                           y3="1.95823"
                           yFract="0.43660593"
                           z3="12.6540"
                           zFract="0.57673795"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.28818"
                           xFract="0.94023114"
                           y3="4.22093"
                           yFract="0.94109634"
                           z3="9.86882"
                           zFract="0.43723127"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.144">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06075"
                           xFract="0.13705041"
                           y3="0.61248"
                           yFract="0.13655822"
                           z3="5.34519"
                           zFract="0.2479398"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35591"
                           xFract="0.13693497"
                           y3="2.86804"
                           yFract="0.63945669"
                           z3="5.50538"
                           zFract="0.24798846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65983"
                           xFract="0.639547"
                           y3="0.61231"
                           yFract="0.13652032"
                           z3="5.50621"
                           zFract="0.24803244"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93567"
                           xFract="0.63686925"
                           y3="2.85731"
                           yFract="0.63706434"
                           z3="5.73827"
                           zFract="0.25154312"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23336"
                           xFract="0.28812663"
                           y3="1.29339"
                           yFract="0.28837356"
                           z3="7.45205"
                           zFract="0.34275661"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53646"
                           xFract="0.29295582"
                           y3="3.51825"
                           yFract="0.78442717"
                           z3="7.73402"
                           zFract="0.34857551"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81359"
                           xFract="0.78500983"
                           y3="1.31095"
                           yFract="0.29228872"
                           z3="7.73397"
                           zFract="0.34857441"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08316"
                           xFract="0.78492823"
                           y3="3.52166"
                           yFract="0.78518746"
                           z3="7.8929"
                           zFract="0.34871241"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.2760"
                           xFract="0.32501757"
                           y3="1.03545"
                           yFract="0.23086339"
                           z3="11.78708"
                           zFract="0.54745925"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.75789"
                           xFract="0.89558659"
                           y3="1.95909"
                           yFract="0.43679768"
                           z3="12.65181"
                           zFract="0.5766413"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.2869"
                           xFract="0.9401636"
                           y3="4.21931"
                           yFract="0.94073514"
                           z3="9.8691"
                           zFract="0.43725087"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.145">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06008"
                           xFract="0.13690533"
                           y3="0.61262"
                           yFract="0.13658943"
                           z3="5.34505"
                           zFract="0.2479349"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35547"
                           xFract="0.13682658"
                           y3="2.86825"
                           yFract="0.63950351"
                           z3="5.50541"
                           zFract="0.2479908"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66005"
                           xFract="0.63962285"
                           y3="0.61201"
                           yFract="0.13645343"
                           z3="5.50633"
                           zFract="0.24803796"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93606"
                           xFract="0.63701129"
                           y3="2.85671"
                           yFract="0.63693056"
                           z3="5.73911"
                           zFract="0.2515826"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23278"
                           xFract="0.28804448"
                           y3="1.29312"
                           yFract="0.28831336"
                           z3="7.45124"
                           zFract="0.34272055"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53631"
                           xFract="0.29299346"
                           y3="3.51765"
                           yFract="0.7842934"
                           z3="7.73328"
                           zFract="0.34854206"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81337"
                           xFract="0.78493509"
                           y3="1.31124"
                           yFract="0.29235338"
                           z3="7.73276"
                           zFract="0.34851751"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08232"
                           xFract="0.78489022"
                           y3="3.52054"
                           yFract="0.78493775"
                           z3="7.89193"
                           zFract="0.34867097"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.27073"
                           xFract="0.3248117"
                           y3="1.02813"
                           yFract="0.22923132"
                           z3="11.78263"
                           zFract="0.54727687"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.7544"
                           xFract="0.89479304"
                           y3="1.96016"
                           yFract="0.43703624"
                           z3="12.64908"
                           zFract="0.57652087"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.2853"
                           xFract="0.94007973"
                           y3="4.21728"
                           yFract="0.94028253"
                           z3="9.86945"
                           zFract="0.43727538"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.146">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05928"
                           xFract="0.13675844"
                           y3="0.61255"
                           yFract="0.13657383"
                           z3="5.34534"
                           zFract="0.247951"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35503"
                           xFract="0.13672152"
                           y3="2.86843"
                           yFract="0.63954365"
                           z3="5.50569"
                           zFract="0.24800497"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66029"
                           xFract="0.63969035"
                           y3="0.61182"
                           yFract="0.13641107"
                           z3="5.50638"
                           zFract="0.24803994"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93642"
                           xFract="0.63711865"
                           y3="2.85637"
                           yFract="0.63685476"
                           z3="5.73955"
                           zFract="0.25160288"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23271"
                           xFract="0.28806094"
                           y3="1.29285"
                           yFract="0.28825316"
                           z3="7.4508"
                           zFract="0.34270045"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53567"
                           xFract="0.29284086"
                           y3="3.51791"
                           yFract="0.78435137"
                           z3="7.7327"
                           zFract="0.34851612"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81333"
                           xFract="0.78498844"
                           y3="1.31069"
                           yFract="0.29223075"
                           z3="7.73218"
                           zFract="0.3484912"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08252"
                           xFract="0.78495777"
                           y3="3.52028"
                           yFract="0.78487978"
                           z3="7.89138"
                           zFract="0.34864489"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.26773"
                           xFract="0.32448938"
                           y3="1.02581"
                           yFract="0.22871406"
                           z3="11.78104"
                           zFract="0.54721443"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.75388"
                           xFract="0.89466252"
                           y3="1.96043"
                           yFract="0.43709644"
                           z3="12.64795"
                           zFract="0.57646864"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.28479"
                           xFract="0.94006665"
                           y3="4.21651"
                           yFract="0.94011086"
                           z3="9.8699"
                           zFract="0.43729936"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.147">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05788"
                           xFract="0.13650333"
                           y3="0.61241"
                           yFract="0.13654261"
                           z3="5.34585"
                           zFract="0.24797932"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35427"
                           xFract="0.13653905"
                           y3="2.86875"
                           yFract="0.63961499"
                           z3="5.5062"
                           zFract="0.24803067"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66071"
                           xFract="0.63980709"
                           y3="0.6115"
                           yFract="0.13633972"
                           z3="5.50648"
                           zFract="0.24804398"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93706"
                           xFract="0.63731124"
                           y3="2.85575"
                           yFract="0.63671652"
                           z3="5.74032"
                           zFract="0.25163837"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23258"
                           xFract="0.288088"
                           y3="1.29238"
                           yFract="0.28814837"
                           z3="7.45004"
                           zFract="0.34266578"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53455"
                           xFract="0.29257435"
                           y3="3.51836"
                           yFract="0.7844517"
                           z3="7.73169"
                           zFract="0.34847098"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81326"
                           xFract="0.78508152"
                           y3="1.30973"
                           yFract="0.29201671"
                           z3="7.73117"
                           zFract="0.34844539"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08287"
                           xFract="0.78507652"
                           y3="3.51982"
                           yFract="0.78477722"
                           z3="7.8904"
                           zFract="0.34859845"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.26245"
                           xFract="0.32392173"
                           y3="1.02173"
                           yFract="0.22780438"
                           z3="11.77823"
                           zFract="0.54710399"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.75295"
                           xFract="0.89442941"
                           y3="1.96091"
                           yFract="0.43720346"
                           z3="12.64595"
                           zFract="0.57637622"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.28388"
                           xFract="0.94004065"
                           y3="4.21516"
                           yFract="0.93980986"
                           z3="9.8707"
                           zFract="0.43734196"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.148">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05771"
                           xFract="0.13651267"
                           y3="0.61203"
                           yFract="0.13645789"
                           z3="5.34593"
                           zFract="0.24798422"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35422"
                           xFract="0.13655382"
                           y3="2.86853"
                           yFract="0.63956594"
                           z3="5.50617"
                           zFract="0.24802977"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66039"
                           xFract="0.63974522"
                           y3="0.6115"
                           yFract="0.13633972"
                           z3="5.50625"
                           zFract="0.24803406"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93688"
                           xFract="0.63727422"
                           y3="2.85577"
                           yFract="0.63672098"
                           z3="5.74014"
                           zFract="0.25163037"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23279"
                           xFract="0.2881597"
                           y3="1.2921"
                           yFract="0.28808594"
                           z3="7.45002"
                           zFract="0.3426647"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53396"
                           xFract="0.29242363"
                           y3="3.51869"
                           yFract="0.78452527"
                           z3="7.7315"
                           zFract="0.34846317"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81305"
                           xFract="0.78513755"
                           y3="1.30886"
                           yFract="0.29182274"
                           z3="7.7315"
                           zFract="0.348463"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08334"
                           xFract="0.78515073"
                           y3="3.51997"
                           yFract="0.78481066"
                           z3="7.89053"
                           zFract="0.34860297"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.26107"
                           xFract="0.32373824"
                           y3="1.02098"
                           yFract="0.22763716"
                           z3="11.7772"
                           zFract="0.54706066"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.75257"
                           xFract="0.89428376"
                           y3="1.96156"
                           yFract="0.43734839"
                           z3="12.64571"
                           zFract="0.57636492"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.28392"
                           xFract="0.94006282"
                           y3="4.21503"
                           yFract="0.93978088"
                           z3="9.87067"
                           zFract="0.43734064"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.149">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05741"
                           xFract="0.13653242"
                           y3="0.61133"
                           yFract="0.13630182"
                           z3="5.34608"
                           zFract="0.24799332"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35412"
                           xFract="0.13657891"
                           y3="2.86813"
                           yFract="0.63947676"
                           z3="5.50611"
                           zFract="0.2480279"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65979"
                           xFract="0.63962812"
                           y3="0.61151"
                           yFract="0.13634195"
                           z3="5.50582"
                           zFract="0.2480155"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93655"
                           xFract="0.63720709"
                           y3="2.8558"
                           yFract="0.63672767"
                           z3="5.73982"
                           zFract="0.25161619"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23319"
                           xFract="0.28829478"
                           y3="1.29158"
                           yFract="0.28797"
                           z3="7.44997"
                           zFract="0.34266206"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53288"
                           xFract="0.29214598"
                           y3="3.51931"
                           yFract="0.78466351"
                           z3="7.73116"
                           zFract="0.34844922"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81267"
                           xFract="0.785244"
                           y3="1.30724"
                           yFract="0.29146154"
                           z3="7.73211"
                           zFract="0.34849557"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08421"
                           xFract="0.78528671"
                           y3="3.52026"
                           yFract="0.78487532"
                           z3="7.89077"
                           zFract="0.34861129"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.2585"
                           xFract="0.32339576"
                           y3="1.01959"
                           yFract="0.22732725"
                           z3="11.7753"
                           zFract="0.54698082"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.75186"
                           xFract="0.89401433"
                           y3="1.96275"
                           yFract="0.43761371"
                           z3="12.64525"
                           zFract="0.57634329"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.28399"
                           xFract="0.94010301"
                           y3="4.21479"
                           yFract="0.93972737"
                           z3="9.8706"
                           zFract="0.43733754"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.150">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05736"
                           xFract="0.13656051"
                           y3="0.61099"
                           yFract="0.13622601"
                           z3="5.3460"
                           zFract="0.24799026"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35395"
                           xFract="0.13659603"
                           y3="2.86768"
                           yFract="0.63937643"
                           z3="5.50579"
                           zFract="0.24801405"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65934"
                           xFract="0.63954112"
                           y3="0.61151"
                           yFract="0.13634195"
                           z3="5.50543"
                           zFract="0.24799841"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93618"
                           xFract="0.63714999"
                           y3="2.85567"
                           yFract="0.63669868"
                           z3="5.73984"
                           zFract="0.25161841"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23333"
                           xFract="0.28834628"
                           y3="1.29136"
                           yFract="0.28792095"
                           z3="7.4501"
                           zFract="0.34266815"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53306"
                           xFract="0.29220966"
                           y3="3.51905"
                           yFract="0.78460554"
                           z3="7.7310"
                           zFract="0.34844159"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81248"
                           xFract="0.78522504"
                           y3="1.30708"
                           yFract="0.29142587"
                           z3="7.73258"
                           zFract="0.34851854"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08399"
                           xFract="0.78528527"
                           y3="3.51989"
                           yFract="0.78479283"
                           z3="7.8908"
                           zFract="0.34861396"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.25722"
                           xFract="0.32319938"
                           y3="1.01913"
                           yFract="0.22722469"
                           z3="11.77407"
                           zFract="0.54692728"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.75139"
                           xFract="0.89378908"
                           y3="1.96396"
                           yFract="0.43788349"
                           z3="12.64504"
                           zFract="0.57633272"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.28419"
                           xFract="0.9401339"
                           y3="4.21486"
                           yFract="0.93974297"
                           z3="9.87103"
                           zFract="0.43735712"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.151">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05728"
                           xFract="0.13661057"
                           y3="0.6104"
                           yFract="0.13609446"
                           z3="5.34586"
                           zFract="0.24798488"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35367"
                           xFract="0.13662852"
                           y3="2.8669"
                           yFract="0.63920252"
                           z3="5.50524"
                           zFract="0.24799023"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65857"
                           xFract="0.63939225"
                           y3="0.61151"
                           yFract="0.13634195"
                           z3="5.50477"
                           zFract="0.24796951"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93556"
                           xFract="0.63705567"
                           y3="2.85544"
                           yFract="0.6366474"
                           z3="5.73987"
                           zFract="0.251622"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23358"
                           xFract="0.28843571"
                           y3="1.29099"
                           yFract="0.28783845"
                           z3="7.45032"
                           zFract="0.34267842"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53337"
                           xFract="0.29231734"
                           y3="3.51862"
                           yFract="0.78450967"
                           z3="7.73072"
                           zFract="0.34842822"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81215"
                           xFract="0.78519234"
                           y3="1.3068"
                           yFract="0.29136344"
                           z3="7.73338"
                           zFract="0.34855768"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08362"
                           xFract="0.78528371"
                           y3="3.51926"
                           yFract="0.78465236"
                           z3="7.89086"
                           zFract="0.34861891"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.25505"
                           xFract="0.3228676"
                           y3="1.01834"
                           yFract="0.22704855"
                           z3="11.77198"
                           zFract="0.54683632"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.75058"
                           xFract="0.89340258"
                           y3="1.96603"
                           yFract="0.43834502"
                           z3="12.64468"
                           zFract="0.57631463"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.28453"
                           xFract="0.9401852"
                           y3="4.21499"
                           yFract="0.93977196"
                           z3="9.87176"
                           zFract="0.43739034"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.152">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05707"
                           xFract="0.13658663"
                           y3="0.61025"
                           yFract="0.13606102"
                           z3="5.34587"
                           zFract="0.24798621"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35337"
                           xFract="0.13659829"
                           y3="2.86665"
                           yFract="0.63914678"
                           z3="5.50508"
                           zFract="0.24798397"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65844"
                           xFract="0.63938933"
                           y3="0.61131"
                           yFract="0.13629736"
                           z3="5.50468"
                           zFract="0.24796598"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93532"
                           xFract="0.63705037"
                           y3="2.85507"
                           yFract="0.63656491"
                           z3="5.73999"
                           zFract="0.25162897"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23347"
                           xFract="0.28842888"
                           y3="1.29086"
                           yFract="0.28780947"
                           z3="7.45043"
                           zFract="0.34268414"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53362"
                           xFract="0.29241121"
                           y3="3.51821"
                           yFract="0.78441825"
                           z3="7.73071"
                           zFract="0.34842771"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81207"
                           xFract="0.78517132"
                           y3="1.30685"
                           yFract="0.29137459"
                           z3="7.73373"
                           zFract="0.34857433"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08338"
                           xFract="0.78528618"
                           y3="3.51882"
                           yFract="0.78455426"
                           z3="7.89083"
                           zFract="0.34861892"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.25333"
                           xFract="0.32252286"
                           y3="1.01845"
                           yFract="0.22707308"
                           z3="11.77115"
                           zFract="0.54680197"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.75075"
                           xFract="0.89333882"
                           y3="1.9669"
                           yFract="0.43853899"
                           z3="12.64435"
                           zFract="0.57629713"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="7.28472"
                           xFract="0.9402086"
                           y3="4.21511"
                           yFract="0.93979871"
                           z3="9.87194"
                           zFract="0.43739808"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" 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"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="Cl3Cu16">
                     <atomArray count="3 16" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1123.0950000000003</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="19">0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="19">-0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="19">0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="19">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-23.95353886</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-23.92789838</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-23.94499203</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.7133</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1837381E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.33686918"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.33686744"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.83686841"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.8368686"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.48686589"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.48686608"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.98686705"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.98686724"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05707"
                        xFract="0.13658663"
                        y3="0.61025"
                        yFract="0.13606102"
                        z3="5.34587"
                        zFract="0.24798621"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35337"
                        xFract="0.13659829"
                        y3="2.86665"
                        yFract="0.63914678"
                        z3="5.50508"
                        zFract="0.24798397"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65844"
                        xFract="0.63938933"
                        y3="0.61131"
                        yFract="0.13629736"
                        z3="5.50468"
                        zFract="0.24796598"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93532"
                        xFract="0.63705037"
                        y3="2.85507"
                        yFract="0.63656491"
                        z3="5.73999"
                        zFract="0.25162897"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23347"
                        xFract="0.28842888"
                        y3="1.29086"
                        yFract="0.28780947"
                        z3="7.45043"
                        zFract="0.34268414"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.53362"
                        xFract="0.29241121"
                        y3="3.51821"
                        yFract="0.78441825"
                        z3="7.73071"
                        zFract="0.34842771"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81207"
                        xFract="0.78517132"
                        y3="1.30685"
                        yFract="0.29137459"
                        z3="7.73373"
                        zFract="0.34857433"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.08338"
                        xFract="0.78528618"
                        y3="3.51882"
                        yFract="0.78455426"
                        z3="7.89083"
                        zFract="0.34861892"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="2.25333"
                        xFract="0.32252286"
                        y3="1.01845"
                        yFract="0.22707308"
                        z3="11.77115"
                        zFract="0.54680197"/>
                  <atom elementType="Cl"
                        id="a18"
                        x3="5.75075"
                        xFract="0.89333882"
                        y3="1.9669"
                        yFract="0.43853899"
                        z3="12.64435"
                        zFract="0.57629713"/>
                  <atom elementType="Cl"
                        id="a19"
                        x3="7.28472"
                        xFract="0.9402086"
                        y3="4.21511"
                        yFract="0.93979871"
                        z3="9.87194"
                        zFract="0.43739808"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" 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"/>
                  <bond atomRefs2="a16 a19" order="S"/>
               </bondArray>
               <formula concise="Cl3Cu16">
                  <atomArray count="3 16" elementType="Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1123.0950000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
