<?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">2025-07-31T10:02:55.000</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="1.0557382"
                        xFract="0.13681567"
                        y3="0.60586943"
                        yFract="0.13508433"
                        z3="5.42670895"
                        zFract="0.25180889"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3556698"
                        xFract="0.13922035"
                        y3="2.84704438"
                        yFract="0.63477552"
                        z3="5.50617278"
                        zFract="0.2480616"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64646273"
                        xFract="0.63619935"
                        y3="0.61918333"
                        yFract="0.13805279"
                        z3="5.50696462"
                        zFract="0.24809511"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92476686"
                        xFract="0.63601379"
                        y3="2.84603317"
                        yFract="0.63455006"
                        z3="5.66340896"
                        zFract="0.24806375"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.20364069"
                        xFract="0.28471319"
                        y3="1.27239123"
                        yFract="0.28369168"
                        z3="7.57806234"
                        zFract="0.34881887"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50802465"
                        xFract="0.28455235"
                        y3="3.54441636"
                        yFract="0.79026121"
                        z3="7.73758182"
                        zFract="0.3487818"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82304921"
                        xFract="0.79131078"
                        y3="1.27068235"
                        yFract="0.28331067"
                        z3="7.73866248"
                        zFract="0.34883562"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10163214"
                        xFract="0.78778786"
                        y3="3.52806697"
                        yFract="0.78661596"
                        z3="7.76527177"
                        zFract="0.34263079"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.39550046"
                        xFract="0.43763063"
                        y3="1.9702315"
                        yFract="0.43928178"
                        z3="9.56862992"
                        zFract="0.43806872"/>
                  <atom elementType="Cl"
                        id="a18"
                        x3="6.09550049"
                        xFract="0.97072533"
                        y3="1.87023153"
                        yFract="0.41698584"
                        z3="9.56862973"
                        zFract="0.43044484"/>
                  <atom elementType="Cl"
                        id="a19"
                        x3="4.79550046"
                        xFract="0.46395442"
                        y3="4.17023152"
                        yFract="0.92979263"
                        z3="9.66862992"
                        zFract="0.43506972"/>
               </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 a12" order="S"/>
                  <bond atomRefs2="a6 a8" 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="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" 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="1.05573819"
                        xFract="0.13681567"
                        y3="0.60586941"
                        yFract="0.13508433"
                        z3="5.42670886"
                        zFract="0.25180889"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35566976"
                        xFract="0.13922035"
                        y3="2.84704436"
                        yFract="0.63477551"
                        z3="5.50617282"
                        zFract="0.2480616"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64646275"
                        xFract="0.63619935"
                        y3="0.61918334"
                        yFract="0.13805279"
                        z3="5.50696456"
                        zFract="0.24809511"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.9247669"
                        xFract="0.63601379"
                        y3="2.84603318"
                        yFract="0.63455006"
                        z3="5.66340888"
                        zFract="0.24806375"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.2036407"
                        xFract="0.28471319"
                        y3="1.27239121"
                        yFract="0.28369168"
                        z3="7.57806226"
                        zFract="0.34881887"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50802467"
                        xFract="0.28455235"
                        y3="3.54441636"
                        yFract="0.79026121"
                        z3="7.73758175"
                        zFract="0.3487818"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82304922"
                        xFract="0.79131078"
                        y3="1.27068237"
                        yFract="0.28331067"
                        z3="7.73866246"
                        zFract="0.34883562"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10163211"
                        xFract="0.78778786"
                        y3="3.52806696"
                        yFract="0.78661596"
                        z3="7.76527171"
                        zFract="0.34263079"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.39550048"
                        xFract="0.43763063"
                        y3="1.97023152"
                        yFract="0.43928178"
                        z3="9.56862981"
                        zFract="0.43806871"/>
                  <atom elementType="Cl"
                        id="a18"
                        x3="6.09550048"
                        xFract="0.97072533"
                        y3="1.87023152"
                        yFract="0.41698584"
                        z3="9.56862982"
                        zFract="0.43044484"/>
                  <atom elementType="Cl"
                        id="a19"
                        x3="4.79550048"
                        xFract="0.46395442"
                        y3="4.17023152"
                        yFract="0.92979263"
                        z3="9.66862982"
                        zFract="0.43506972"/>
               </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 a12" order="S"/>
                  <bond atomRefs2="a6 a8" 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="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" 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">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <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="1.05574"
                           xFract="0.13681596"
                           y3="0.60587"
                           yFract="0.13508446"
                           z3="5.42671"
                           zFract="0.25180893"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35567"
                           xFract="0.13922088"
                           y3="2.84704"
                           yFract="0.63477454"
                           z3="5.50617"
                           zFract="0.24806148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64646"
                           xFract="0.63619919"
                           y3="0.61918"
                           yFract="0.13805205"
                           z3="5.50696"
                           zFract="0.24809491"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92477"
                           xFract="0.63601475"
                           y3="2.84603"
                           yFract="0.63454935"
                           z3="5.66341"
                           zFract="0.2480638"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20364"
                           xFract="0.28471319"
                           y3="1.27239"
                           yFract="0.28369141"
                           z3="7.57806"
                           zFract="0.34881876"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50802"
                           xFract="0.28455105"
                           y3="3.54442"
                           yFract="0.79026202"
                           z3="7.73758"
                           zFract="0.34878172"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82305"
                           xFract="0.79131119"
                           y3="1.27068"
                           yFract="0.28331015"
                           z3="7.73866"
                           zFract="0.3488355"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10163"
                           xFract="0.78778711"
                           y3="3.52807"
                           yFract="0.78661663"
                           z3="7.76527"
                           zFract="0.34263071"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3955"
                           xFract="0.43763071"
                           y3="1.97023"
                           yFract="0.43928145"
                           z3="9.56863"
                           zFract="0.43806873"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.0955"
                           xFract="0.97072541"
                           y3="1.87023"
                           yFract="0.4169855"
                           z3="9.56863"
                           zFract="0.43044486"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="4.7955"
                           xFract="0.4639545"
                           y3="4.17023"
                           yFract="0.92979229"
                           z3="9.66863"
                           zFract="0.43506973"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.05539"
                           xFract="0.1367805"
                           y3="0.60558"
                           yFract="0.1350198"
                           z3="5.4239"
                           zFract="0.25167794"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35587"
                           xFract="0.13921512"
                           y3="2.84744"
                           yFract="0.63486373"
                           z3="5.50753"
                           zFract="0.24812435"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64665"
                           xFract="0.63623037"
                           y3="0.61923"
                           yFract="0.1380632"
                           z3="5.50866"
                           zFract="0.24817443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92453"
                           xFract="0.63597168"
                           y3="2.8460"
                           yFract="0.63454267"
                           z3="5.66227"
                           zFract="0.24801079"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21121"
                           xFract="0.28619224"
                           y3="1.27225"
                           yFract="0.28366019"
                           z3="7.56253"
                           zFract="0.34806492"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50557"
                           xFract="0.28423621"
                           y3="3.54299"
                           yFract="0.78994319"
                           z3="7.73182"
                           zFract="0.3485196"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8195"
                           xFract="0.7909092"
                           y3="1.26812"
                           yFract="0.28273937"
                           z3="7.73174"
                           zFract="0.34852375"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10467"
                           xFract="0.78809717"
                           y3="3.53057"
                           yFract="0.78717403"
                           z3="7.76314"
                           zFract="0.34251733"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40456"
                           xFract="0.43895357"
                           y3="1.97409"
                           yFract="0.44014207"
                           z3="9.57955"
                           zFract="0.43855101"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.07785"
                           xFract="0.96674562"
                           y3="1.87534"
                           yFract="0.41812482"
                           z3="9.58061"
                           zFract="0.4310521"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="4.79982"
                           xFract="0.46560821"
                           y3="4.16286"
                           yFract="0.92814908"
                           z3="9.67834"
                           zFract="0.43552739"/>
                  </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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.05434"
                           xFract="0.13667191"
                           y3="0.60473"
                           yFract="0.13483028"
                           z3="5.41547"
                           zFract="0.25128492"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35646"
                           xFract="0.13919591"
                           y3="2.84864"
                           yFract="0.63513128"
                           z3="5.51159"
                           zFract="0.24831207"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64722"
                           xFract="0.63632613"
                           y3="0.61936"
                           yFract="0.13809218"
                           z3="5.51374"
                           zFract="0.24841209"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92384"
                           xFract="0.63584828"
                           y3="2.84591"
                           yFract="0.6345226"
                           z3="5.65886"
                           zFract="0.24785215"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23391"
                           xFract="0.29062746"
                           y3="1.27183"
                           yFract="0.28356655"
                           z3="7.51594"
                           zFract="0.34580342"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49821"
                           xFract="0.28328865"
                           y3="3.53871"
                           yFract="0.78898892"
                           z3="7.71454"
                           zFract="0.34773324"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80885"
                           xFract="0.7897032"
                           y3="1.26044"
                           yFract="0.28102704"
                           z3="7.71098"
                           zFract="0.34758848"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11377"
                           xFract="0.7890235"
                           y3="3.53807"
                           yFract="0.78884623"
                           z3="7.75673"
                           zFract="0.34217632"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.43175"
                           xFract="0.4429252"
                           y3="1.98566"
                           yFract="0.44272171"
                           z3="9.61231"
                           zFract="0.43999785"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.02489"
                           xFract="0.95480544"
                           y3="1.89066"
                           yFract="0.42154056"
                           z3="9.61656"
                           zFract="0.43287436"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="4.81276"
                           xFract="0.47056658"
                           y3="4.14074"
                           yFract="0.92321722"
                           z3="9.70748"
                           zFract="0.43690094"/>
                  </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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.0540"
                           xFract="0.13663727"
                           y3="0.60445"
                           yFract="0.13476785"
                           z3="5.41278"
                           zFract="0.25115953"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35664"
                           xFract="0.1391885"
                           y3="2.84902"
                           yFract="0.635216"
                           z3="5.51289"
                           zFract="0.24837221"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6474"
                           xFract="0.63635649"
                           y3="0.6194"
                           yFract="0.1381011"
                           z3="5.51536"
                           zFract="0.24848788"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92361"
                           xFract="0.63580604"
                           y3="2.84589"
                           yFract="0.63451814"
                           z3="5.65777"
                           zFract="0.24780145"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24116"
                           xFract="0.29204464"
                           y3="1.27169"
                           yFract="0.28353533"
                           z3="7.50106"
                           zFract="0.34508115"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49586"
                           xFract="0.28298649"
                           y3="3.53734"
                           yFract="0.78868347"
                           z3="7.70903"
                           zFract="0.34748251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80545"
                           xFract="0.78931798"
                           y3="1.25799"
                           yFract="0.28048079"
                           z3="7.70435"
                           zFract="0.34728978"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11667"
                           xFract="0.78931761"
                           y3="3.54047"
                           yFract="0.78938133"
                           z3="7.75468"
                           zFract="0.34206729"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.44043"
                           xFract="0.44419236"
                           y3="1.98936"
                           yFract="0.44354666"
                           z3="9.62277"
                           zFract="0.44045981"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00797"
                           xFract="0.95099122"
                           y3="1.89555"
                           yFract="0.42263083"
                           z3="9.62804"
                           zFract="0.4334563"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="4.81689"
                           xFract="0.47214913"
                           y3="4.13368"
                           yFract="0.92164312"
                           z3="9.71678"
                           zFract="0.4373393"/>
                  </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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.05315"
                           xFract="0.13653292"
                           y3="0.60391"
                           yFract="0.13464746"
                           z3="5.40547"
                           zFract="0.25081822"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35684"
                           xFract="0.13909722"
                           y3="2.85019"
                           yFract="0.63547687"
                           z3="5.51259"
                           zFract="0.24835554"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64853"
                           xFract="0.63660605"
                           y3="0.61912"
                           yFract="0.13803867"
                           z3="5.51443"
                           zFract="0.24844124"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92371"
                           xFract="0.63580316"
                           y3="2.84609"
                           yFract="0.63456273"
                           z3="5.65546"
                           zFract="0.24769191"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24669"
                           xFract="0.29292606"
                           y3="1.27338"
                           yFract="0.28391214"
                           z3="7.48853"
                           zFract="0.34447159"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49334"
                           xFract="0.28275363"
                           y3="3.53505"
                           yFract="0.78817289"
                           z3="7.70051"
                           zFract="0.34709189"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80295"
                           xFract="0.78912564"
                           y3="1.25537"
                           yFract="0.27989664"
                           z3="7.69374"
                           zFract="0.34680111"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12014"
                           xFract="0.78981076"
                           y3="3.54207"
                           yFract="0.78973807"
                           z3="7.75309"
                           zFract="0.34197963"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42986"
                           xFract="0.44223772"
                           y3="1.98856"
                           yFract="0.44336829"
                           z3="9.6393"
                           zFract="0.44127103"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00811"
                           xFract="0.95222331"
                           y3="1.8847"
                           yFract="0.42021172"
                           z3="9.64239"
                           zFract="0.43415061"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="4.8229"
                           xFract="0.47188944"
                           y3="4.14648"
                           yFract="0.924497"
                           z3="9.73277"
                           zFract="0.4380545"/>
                  </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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a19" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.05061"
                           xFract="0.13622289"
                           y3="0.60228"
                           yFract="0.13428403"
                           z3="5.38357"
                           zFract="0.2497957"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35744"
                           xFract="0.13882561"
                           y3="2.85368"
                           yFract="0.63625499"
                           z3="5.5117"
                           zFract="0.24830602"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65192"
                           xFract="0.63735583"
                           y3="0.61827"
                           yFract="0.13784915"
                           z3="5.51163"
                           zFract="0.24830086"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9240"
                           xFract="0.63578925"
                           y3="2.84672"
                           yFract="0.6347032"
                           z3="5.64854"
                           zFract="0.24736375"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26326"
                           xFract="0.29556755"
                           y3="1.27844"
                           yFract="0.28504031"
                           z3="7.45095"
                           zFract="0.34264344"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48578"
                           xFract="0.28205284"
                           y3="3.5282"
                           yFract="0.78664562"
                           z3="7.67497"
                           zFract="0.34592095"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79546"
                           xFract="0.78855167"
                           y3="1.2475"
                           yFract="0.27814194"
                           z3="7.66193"
                           zFract="0.34533604"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13054"
                           xFract="0.7912905"
                           y3="3.54685"
                           yFract="0.79080381"
                           z3="7.74829"
                           zFract="0.34171532"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39814"
                           xFract="0.43636965"
                           y3="1.98618"
                           yFract="0.44283765"
                           z3="9.6889"
                           zFract="0.44370515"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00853"
                           xFract="0.95592069"
                           y3="1.85214"
                           yFract="0.41295216"
                           z3="9.68545"
                           zFract="0.43623404"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="4.84094"
                           xFract="0.4711112"
                           y3="4.18489"
                           yFract="0.93306088"
                           z3="9.78073"
                           zFract="0.4401996"/>
                  </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="a15 a18" 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="1.04987"
                           xFract="0.13613203"
                           y3="0.60181"
                           yFract="0.13417924"
                           z3="5.37726"
                           zFract="0.2495011"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35761"
                           xFract="0.13874742"
                           y3="2.85468"
                           yFract="0.63647795"
                           z3="5.51144"
                           zFract="0.2482916"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65289"
                           xFract="0.63757002"
                           y3="0.61803"
                           yFract="0.13779564"
                           z3="5.51082"
                           zFract="0.24826027"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92408"
                           xFract="0.63578473"
                           y3="2.8469"
                           yFract="0.63474333"
                           z3="5.64655"
                           zFract="0.24726939"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26804"
                           xFract="0.29633062"
                           y3="1.27989"
                           yFract="0.2853636"
                           z3="7.44013"
                           zFract="0.34211707"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4836"
                           xFract="0.28185017"
                           y3="3.52623"
                           yFract="0.78620639"
                           z3="7.66761"
                           zFract="0.34558351"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7933"
                           xFract="0.78838508"
                           y3="1.24524"
                           yFract="0.27763806"
                           z3="7.65276"
                           zFract="0.34491369"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13354"
                           xFract="0.79171723"
                           y3="3.54823"
                           yFract="0.7911115"
                           z3="7.74691"
                           zFract="0.34163929"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3890"
                           xFract="0.43467926"
                           y3="1.98549"
                           yFract="0.44268381"
                           z3="9.70319"
                           zFract="0.44440645"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00865"
                           xFract="0.95698566"
                           y3="1.84276"
                           yFract="0.4108608"
                           z3="9.69785"
                           zFract="0.43683401"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="4.84613"
                           xFract="0.47088512"
                           y3="4.19596"
                           yFract="0.93552904"
                           z3="9.79454"
                           zFract="0.44081727"/>
                  </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="a15 a18" 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="1.05001"
                           xFract="0.13621351"
                           y3="0.60132"
                           yFract="0.13406999"
                           z3="5.36064"
                           zFract="0.24871789"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35711"
                           xFract="0.13840309"
                           y3="2.85691"
                           yFract="0.63697515"
                           z3="5.50383"
                           zFract="0.24793051"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65517"
                           xFract="0.63819739"
                           y3="0.61635"
                           yFract="0.13742107"
                           z3="5.50027"
                           zFract="0.24775907"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92576"
                           xFract="0.63596292"
                           y3="2.84822"
                           yFract="0.63503764"
                           z3="5.64246"
                           zFract="0.2470695"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26737"
                           xFract="0.29591566"
                           y3="1.28246"
                           yFract="0.28593661"
                           z3="7.42936"
                           zFract="0.34160691"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48606"
                           xFract="0.28280555"
                           y3="3.52191"
                           yFract="0.7852432"
                           z3="7.65815"
                           zFract="0.34513759"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79751"
                           xFract="0.78891356"
                           y3="1.24781"
                           yFract="0.27821106"
                           z3="7.6421"
                           zFract="0.34439463"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1317"
                           xFract="0.79170913"
                           y3="3.5451"
                           yFract="0.79041363"
                           z3="7.75227"
                           zFract="0.34190255"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38181"
                           xFract="0.43077811"
                           y3="2.0081"
                           yFract="0.44772492"
                           z3="9.73572"
                           zFract="0.44592321"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99148"
                           xFract="0.95558979"
                           y3="1.82544"
                           yFract="0.40699914"
                           z3="9.71458"
                           zFract="0.43770129"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="4.86284"
                           xFract="0.47458211"
                           y3="4.19176"
                           yFract="0.93459261"
                           z3="9.82117"
                           zFract="0.44203166"/>
                  </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="a15 a18" 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="1.05041"
                           xFract="0.13645522"
                           y3="0.59984"
                           yFract="0.13374001"
                           z3="5.31078"
                           zFract="0.24636833"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35564"
                           xFract="0.13737922"
                           y3="2.86357"
                           yFract="0.63846006"
                           z3="5.48098"
                           zFract="0.24684626"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66198"
                           xFract="0.64007261"
                           y3="0.61132"
                           yFract="0.13629959"
                           z3="5.46861"
                           zFract="0.24625506"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93081"
                           xFract="0.6364972"
                           y3="2.8522"
                           yFract="0.63592501"
                           z3="5.63019"
                           zFract="0.24646975"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26535"
                           xFract="0.29466884"
                           y3="1.29017"
                           yFract="0.28765563"
                           z3="7.39705"
                           zFract="0.34007646"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49342"
                           xFract="0.28566671"
                           y3="3.50896"
                           yFract="0.78235588"
                           z3="7.62975"
                           zFract="0.34379893"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81012"
                           xFract="0.79049626"
                           y3="1.25551"
                           yFract="0.27992785"
                           z3="7.61012"
                           zFract="0.34283754"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12619"
                           xFract="0.79168676"
                           y3="3.53571"
                           yFract="0.78832004"
                           z3="7.76833"
                           zFract="0.34269136"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36025"
                           xFract="0.41907547"
                           y3="2.07594"
                           yFract="0.46285049"
                           z3="9.8333"
                           zFract="0.45047298"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.93994"
                           xFract="0.9513953"
                           y3="1.77349"
                           yFract="0.3954164"
                           z3="9.76478"
                           zFract="0.44030369"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="4.91295"
                           xFract="0.48567032"
                           y3="4.17915"
                           yFract="0.93178109"
                           z3="9.90106"
                           zFract="0.44567491"/>
                  </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="a15 a18" 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="1.05122"
                           xFract="0.13693945"
                           y3="0.59689"
                           yFract="0.13308228"
                           z3="5.21106"
                           zFract="0.24166916"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35268"
                           xFract="0.1353265"
                           y3="2.8769"
                           yFract="0.64143211"
                           z3="5.4353"
                           zFract="0.24467874"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67561"
                           xFract="0.64382386"
                           y3="0.60127"
                           yFract="0.13405884"
                           z3="5.40529"
                           zFract="0.24324701"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9409"
                           xFract="0.63756495"
                           y3="2.86015"
                           yFract="0.63769754"
                           z3="5.60565"
                           zFract="0.24527031"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26132"
                           xFract="0.29217826"
                           y3="1.30558"
                           yFract="0.29109143"
                           z3="7.33244"
                           zFract="0.33701601"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50815"
                           xFract="0.29138985"
                           y3="3.48307"
                           yFract="0.77658346"
                           z3="7.57295"
                           zFract="0.34112157"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83535"
                           xFract="0.79366138"
                           y3="1.27093"
                           yFract="0.28336589"
                           z3="7.54616"
                           zFract="0.3397233"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11516"
                           xFract="0.79163897"
                           y3="3.51694"
                           yFract="0.7841351"
                           z3="7.80046"
                           zFract="0.34426945"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.31712"
                           xFract="0.39566826"
                           y3="2.21162"
                           yFract="0.49310163"
                           z3="10.02845"
                           zFract="0.45957207"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.83688"
                           xFract="0.94301128"
                           y3="1.66958"
                           yFract="0.37224868"
                           z3="9.86518"
                           zFract="0.44550843"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.01318"
                           xFract="0.50784757"
                           y3="4.15394"
                           yFract="0.92616028"
                           z3="10.06083"
                           zFract="0.45296088"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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"/>
                  </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="1.05102"
                           xFract="0.13681859"
                           y3="0.59763"
                           yFract="0.13324727"
                           z3="5.23607"
                           zFract="0.24284772"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35342"
                           xFract="0.13584163"
                           y3="2.87355"
                           yFract="0.6406852"
                           z3="5.44676"
                           zFract="0.24522254"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67219"
                           xFract="0.6428828"
                           y3="0.60379"
                           yFract="0.1346207"
                           z3="5.42117"
                           zFract="0.2440014"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93837"
                           xFract="0.63729684"
                           y3="2.85816"
                           yFract="0.63725385"
                           z3="5.61181"
                           zFract="0.24557137"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26233"
                           xFract="0.29280333"
                           y3="1.30171"
                           yFract="0.29022858"
                           z3="7.34864"
                           zFract="0.33778339"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50446"
                           xFract="0.28995567"
                           y3="3.48956"
                           yFract="0.77803047"
                           z3="7.58719"
                           zFract="0.34179279"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82903"
                           xFract="0.79286935"
                           y3="1.26706"
                           yFract="0.28250303"
                           z3="7.5622"
                           zFract="0.34050428"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11792"
                           xFract="0.79164946"
                           y3="3.52165"
                           yFract="0.78518523"
                           z3="7.7924"
                           zFract="0.34387359"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.32794"
                           xFract="0.40153953"
                           y3="2.17759"
                           yFract="0.48551432"
                           z3="9.97951"
                           zFract="0.45729018"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.86272"
                           xFract="0.94511262"
                           y3="1.69564"
                           yFract="0.378059"
                           z3="9.8400"
                           zFract="0.44420311"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="4.98805"
                           xFract="0.5022873"
                           y3="4.16026"
                           yFract="0.92756938"
                           z3="10.02077"
                           zFract="0.45113403"/>
                  </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"/>
                  </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="1.0538"
                           xFract="0.13731274"
                           y3="0.59802"
                           yFract="0.13333423"
                           z3="5.22811"
                           zFract="0.24246373"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35138"
                           xFract="0.13536172"
                           y3="2.87432"
                           yFract="0.64085688"
                           z3="5.4410"
                           zFract="0.24495555"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67183"
                           xFract="0.64301311"
                           y3="0.60199"
                           yFract="0.13421937"
                           z3="5.4171"
                           zFract="0.24381355"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9411"
                           xFract="0.63763804"
                           y3="2.85984"
                           yFract="0.63762842"
                           z3="5.60996"
                           zFract="0.24547346"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25826"
                           xFract="0.29221973"
                           y3="1.29988"
                           yFract="0.28982056"
                           z3="7.34367"
                           zFract="0.33756385"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50815"
                           xFract="0.2908934"
                           y3="3.48754"
                           yFract="0.77758009"
                           z3="7.58052"
                           zFract="0.34147103"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83697"
                           xFract="0.79432664"
                           y3="1.26776"
                           yFract="0.2826591"
                           z3="7.5559"
                           zFract="0.34018316"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11338"
                           xFract="0.79075287"
                           y3="3.52182"
                           yFract="0.78522314"
                           z3="7.80059"
                           zFract="0.34427256"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.30181"
                           xFract="0.39304936"
                           y3="2.20855"
                           yFract="0.49241715"
                           z3="10.0143"
                           zFract="0.45895421"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.84875"
                           xFract="0.94626345"
                           y3="1.66096"
                           yFract="0.37032677"
                           z3="9.8509"
                           zFract="0.44481528"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.02017"
                           xFract="0.50792395"
                           y3="4.16542"
                           yFract="0.92871986"
                           z3="10.0501"
                           zFract="0.45241563"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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"/>
                  </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="1.06216"
                           xFract="0.13880013"
                           y3="0.59918"
                           yFract="0.13359286"
                           z3="5.20423"
                           zFract="0.24131174"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34527"
                           xFract="0.13392503"
                           y3="2.87662"
                           yFract="0.64136968"
                           z3="5.42372"
                           zFract="0.2441546"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67074"
                           xFract="0.64340101"
                           y3="0.5966"
                           yFract="0.13301762"
                           z3="5.40488"
                           zFract="0.24324953"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94932"
                           xFract="0.63866523"
                           y3="2.8649"
                           yFract="0.6387566"
                           z3="5.60443"
                           zFract="0.24518056"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24604"
                           xFract="0.29047031"
                           y3="1.29436"
                           yFract="0.28858983"
                           z3="7.32873"
                           zFract="0.33690392"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51922"
                           xFract="0.29370881"
                           y3="3.48146"
                           yFract="0.77622449"
                           z3="7.5605"
                           zFract="0.3405053"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86078"
                           xFract="0.79869546"
                           y3="1.26987"
                           yFract="0.28312955"
                           z3="7.5370"
                           zFract="0.3392198"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09974"
                           xFract="0.78805922"
                           y3="3.52233"
                           yFract="0.78533685"
                           z3="7.82516"
                           zFract="0.34546954"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.22342"
                           xFract="0.36758105"
                           y3="2.30141"
                           yFract="0.51312117"
                           z3="10.11865"
                           zFract="0.46394538"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.80683"
                           xFract="0.9497129"
                           y3="1.55693"
                           yFract="0.3471323"
                           z3="9.88359"
                           zFract="0.4466513"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.11653"
                           xFract="0.52483167"
                           y3="4.18092"
                           yFract="0.93217573"
                           z3="10.13808"
                           zFract="0.45625991"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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"/>
                  </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="1.07887"
                           xFract="0.14177078"
                           y3="0.60152"
                           yFract="0.13411458"
                           z3="5.15647"
                           zFract="0.23900775"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33305"
                           xFract="0.13105055"
                           y3="2.88123"
                           yFract="0.64239753"
                           z3="5.38917"
                           zFract="0.24255314"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66856"
                           xFract="0.64417791"
                           y3="0.58581"
                           yFract="0.13061189"
                           z3="5.38046"
                           zFract="0.24212244"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96575"
                           xFract="0.64071657"
                           y3="2.87503"
                           yFract="0.64101518"
                           z3="5.59337"
                           zFract="0.24459476"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22159"
                           xFract="0.28696843"
                           y3="1.28333"
                           yFract="0.28613058"
                           z3="7.29887"
                           zFract="0.335585"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54135"
                           xFract="0.2993377"
                           y3="3.4693"
                           yFract="0.77351331"
                           z3="7.52045"
                           zFract="0.33857342"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90842"
                           xFract="0.80743586"
                           y3="1.2741"
                           yFract="0.28407267"
                           z3="7.4992"
                           zFract="0.33729302"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07247"
                           xFract="0.78267496"
                           y3="3.52334"
                           yFract="0.78556204"
                           z3="7.87431"
                           zFract="0.34786394"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.06664"
                           xFract="0.31664445"
                           y3="2.48713"
                           yFract="0.5545292"
                           z3="10.32736"
                           zFract="0.47392819"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.72298"
                           xFract="0.95661098"
                           y3="1.34886"
                           yFract="0.30074112"
                           z3="9.94898"
                           zFract="0.45032386"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.30926"
                           xFract="0.55865128"
                           y3="4.2119"
                           yFract="0.93908301"
                           z3="10.31406"
                           zFract="0.46394943"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" 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="1.06955"
                           xFract="0.14011333"
                           y3="0.60022"
                           yFract="0.13382474"
                           z3="5.18311"
                           zFract="0.24029288"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33987"
                           xFract="0.13265449"
                           y3="2.87866"
                           yFract="0.64182452"
                           z3="5.40844"
                           zFract="0.24344633"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66977"
                           xFract="0.64374324"
                           y3="0.59183"
                           yFract="0.13195411"
                           z3="5.39408"
                           zFract="0.24275108"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95658"
                           xFract="0.63957124"
                           y3="2.86938"
                           yFract="0.63975546"
                           z3="5.59954"
                           zFract="0.24492157"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23523"
                           xFract="0.2889224"
                           y3="1.28948"
                           yFract="0.28750178"
                           z3="7.31553"
                           zFract="0.33632089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52901"
                           xFract="0.29619902"
                           y3="3.47608"
                           yFract="0.77502497"
                           z3="7.54279"
                           zFract="0.33965102"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88185"
                           xFract="0.80256122"
                           y3="1.27174"
                           yFract="0.28354648"
                           z3="7.52028"
                           zFract="0.33836754"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08768"
                           xFract="0.78567769"
                           y3="3.52278"
                           yFract="0.78543718"
                           z3="7.8469"
                           zFract="0.34652862"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.15408"
                           xFract="0.34505408"
                           y3="2.38354"
                           yFract="0.53143283"
                           z3="10.21095"
                           zFract="0.4683602"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.76975"
                           xFract="0.9527642"
                           y3="1.46491"
                           yFract="0.32661556"
                           z3="9.91251"
                           zFract="0.44827554"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.20176"
                           xFract="0.53978756"
                           y3="4.19462"
                           yFract="0.93523027"
                           z3="10.21591"
                           zFract="0.45966075"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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"/>
                  </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="1.07335"
                           xFract="0.14076024"
                           y3="0.60101"
                           yFract="0.13400087"
                           z3="5.20772"
                           zFract="0.24144095"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33824"
                           xFract="0.13278805"
                           y3="2.87462"
                           yFract="0.64092377"
                           z3="5.42231"
                           zFract="0.24411174"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66617"
                           xFract="0.64272296"
                           y3="0.59475"
                           yFract="0.13260515"
                           z3="5.41711"
                           zFract="0.24384244"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9577"
                           xFract="0.63995659"
                           y3="2.86786"
                           yFract="0.63941656"
                           z3="5.60626"
                           zFract="0.24523772"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23274"
                           xFract="0.28929064"
                           y3="1.28183"
                           yFract="0.28579614"
                           z3="7.33227"
                           zFract="0.33713013"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52644"
                           xFract="0.29567551"
                           y3="3.47632"
                           yFract="0.77507848"
                           z3="7.55215"
                           zFract="0.34009936"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88664"
                           xFract="0.80421805"
                           y3="1.26516"
                           yFract="0.28207941"
                           z3="7.53723"
                           zFract="0.33916389"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08334"
                           xFract="0.78378022"
                           y3="3.53231"
                           yFract="0.78756198"
                           z3="7.86646"
                           zFract="0.34744747"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.12192"
                           xFract="0.33302917"
                           y3="2.43583"
                           yFract="0.54309138"
                           z3="10.23648"
                           zFract="0.4695694"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.73566"
                           xFract="0.95166231"
                           y3="1.41549"
                           yFract="0.31559691"
                           z3="9.88935"
                           zFract="0.44736446"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.26436"
                           xFract="0.55182887"
                           y3="4.19517"
                           yFract="0.9353529"
                           z3="10.23523"
                           zFract="0.46039013"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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="a15 a18" 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="1.08475"
                           xFract="0.14270209"
                           y3="0.60337"
                           yFract="0.13452706"
                           z3="5.28156"
                           zFract="0.24488564"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33336"
                           xFract="0.13319179"
                           y3="2.86249"
                           yFract="0.63821927"
                           z3="5.46392"
                           zFract="0.24610798"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65534"
                           xFract="0.63965297"
                           y3="0.60354"
                           yFract="0.13456496"
                           z3="5.48618"
                           zFract="0.24711563"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96106"
                           xFract="0.6411115"
                           y3="2.86331"
                           yFract="0.63840209"
                           z3="5.62641"
                           zFract="0.24618569"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22529"
                           xFract="0.29039811"
                           y3="1.25889"
                           yFract="0.28068145"
                           z3="7.38249"
                           zFract="0.33955779"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51874"
                           xFract="0.29410691"
                           y3="3.47704"
                           yFract="0.77523901"
                           z3="7.58024"
                           zFract="0.3414448"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9010"
                           xFract="0.80918552"
                           y3="1.24543"
                           yFract="0.27768042"
                           z3="7.58809"
                           zFract="0.34155344"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0703"
                           xFract="0.77808061"
                           y3="3.56093"
                           yFract="0.79394308"
                           z3="7.92515"
                           zFract="0.35020451"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.02542"
                           xFract="0.29694947"
                           y3="2.59271"
                           yFract="0.57806926"
                           z3="10.31308"
                           zFract="0.4731975"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.63341"
                           xFract="0.94836161"
                           y3="1.26722"
                           yFract="0.28253871"
                           z3="9.81987"
                           zFract="0.44463118"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.45216"
                           xFract="0.58795393"
                           y3="4.19681"
                           yFract="0.93571855"
                           z3="10.2932"
                           zFract="0.46257876"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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="a15 a18" 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="1.10755"
                           xFract="0.14658467"
                           y3="0.6081"
                           yFract="0.13558166"
                           z3="5.42923"
                           zFract="0.25177453"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3236"
                           xFract="0.13399816"
                           y3="2.83824"
                           yFract="0.6328125"
                           z3="5.54712"
                           zFract="0.25009949"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6337"
                           xFract="0.63351907"
                           y3="0.6211"
                           yFract="0.13848013"
                           z3="5.62432"
                           zFract="0.25366199"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96778"
                           xFract="0.64342245"
                           y3="2.8542"
                           yFract="0.63637093"
                           z3="5.66671"
                           zFract="0.24808164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2104"
                           xFract="0.29261497"
                           y3="1.21301"
                           yFract="0.27045207"
                           z3="7.48294"
                           zFract="0.34441356"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50334"
                           xFract="0.29097082"
                           y3="3.47847"
                           yFract="0.77555784"
                           z3="7.63641"
                           zFract="0.34413525"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.92972"
                           xFract="0.81912044"
                           y3="1.20597"
                           yFract="0.26888244"
                           z3="7.68979"
                           zFract="0.34633158"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04423"
                           xFract="0.76668554"
                           y3="3.61815"
                           yFract="0.80670082"
                           z3="8.04253"
                           zFract="0.35571859"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.83241"
                           xFract="0.22478926"
                           y3="2.90646"
                           yFract="0.6480228"
                           z3="10.46627"
                           zFract="0.48045328"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.4289"
                           xFract="0.94175717"
                           y3="0.97069"
                           yFract="0.21642453"
                           z3="9.6809"
                           zFract="0.43916415"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.82775"
                           xFract="0.660201"
                           y3="4.2001"
                           yFract="0.93645209"
                           z3="10.40913"
                           zFract="0.46695554"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" 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="1.08897"
                           xFract="0.1434202"
                           y3="0.60425"
                           yFract="0.13472326"
                           z3="5.30889"
                           zFract="0.24616059"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33155"
                           xFract="0.13333943"
                           y3="2.85801"
                           yFract="0.63722041"
                           z3="5.47932"
                           zFract="0.24684679"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65134"
                           xFract="0.6385187"
                           y3="0.60679"
                           yFract="0.13528958"
                           z3="5.51174"
                           zFract="0.24832689"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9623"
                           xFract="0.64153893"
                           y3="2.86162"
                           yFract="0.63802529"
                           z3="5.63387"
                           zFract="0.24653667"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22254"
                           xFract="0.29080937"
                           y3="1.2504"
                           yFract="0.27878853"
                           z3="7.40108"
                           zFract="0.34045642"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51589"
                           xFract="0.29352704"
                           y3="3.4773"
                           yFract="0.77529698"
                           z3="7.59064"
                           zFract="0.34194295"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90631"
                           xFract="0.81102285"
                           y3="1.23813"
                           yFract="0.27605281"
                           z3="7.60691"
                           zFract="0.34243766"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06548"
                           xFract="0.77597261"
                           y3="3.57152"
                           yFract="0.79630422"
                           z3="7.94688"
                           zFract="0.35122529"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.98969"
                           xFract="0.28359244"
                           y3="2.65078"
                           yFract="0.59101652"
                           z3="10.34143"
                           zFract="0.47454031"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.59556"
                           xFract="0.9471392"
                           y3="1.21234"
                           yFract="0.27030269"
                           z3="9.79415"
                           zFract="0.44361936"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.52167"
                           xFract="0.60132448"
                           y3="4.19742"
                           yFract="0.93585456"
                           z3="10.31465"
                           zFract="0.46338852"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" 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="1.09171"
                           xFract="0.14388773"
                           y3="0.60481"
                           yFract="0.13484812"
                           z3="5.32664"
                           zFract="0.24698865"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33038"
                           xFract="0.13343753"
                           y3="2.85509"
                           yFract="0.63656937"
                           z3="5.48932"
                           zFract="0.24732654"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64874"
                           xFract="0.6377817"
                           y3="0.6089"
                           yFract="0.13576002"
                           z3="5.52835"
                           zFract="0.24911402"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96311"
                           xFract="0.64181769"
                           y3="2.86052"
                           yFract="0.63778004"
                           z3="5.63871"
                           zFract="0.24676437"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22075"
                           xFract="0.29107526"
                           y3="1.24489"
                           yFract="0.27756002"
                           z3="7.41316"
                           zFract="0.34104035"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51404"
                           xFract="0.29314939"
                           y3="3.47748"
                           yFract="0.77533711"
                           z3="7.59739"
                           zFract="0.34226625"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90976"
                           xFract="0.81221738"
                           y3="1.23338"
                           yFract="0.27499376"
                           z3="7.61913"
                           zFract="0.34301181"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06234"
                           xFract="0.77460145"
                           y3="3.5784"
                           yFract="0.79783818"
                           z3="7.96098"
                           zFract="0.35188767"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.9665"
                           xFract="0.27492098"
                           y3="2.68849"
                           yFract="0.59942432"
                           z3="10.35984"
                           zFract="0.47541227"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.57098"
                           xFract="0.94634543"
                           y3="1.1767"
                           yFract="0.26235641"
                           z3="9.77744"
                           zFract="0.44296194"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.56681"
                           xFract="0.61000804"
                           y3="4.19781"
                           yFract="0.93594151"
                           z3="10.32859"
                           zFract="0.46391489"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" 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="1.08137"
                           xFract="0.14286938"
                           y3="0.59598"
                           yFract="0.13287939"
                           z3="5.32565"
                           zFract="0.24698656"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33069"
                           xFract="0.1328944"
                           y3="2.86052"
                           yFract="0.63778004"
                           z3="5.51546"
                           zFract="0.24854906"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66281"
                           xFract="0.64058514"
                           y3="0.60815"
                           yFract="0.1355928"
                           z3="5.5435"
                           zFract="0.24978899"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95859"
                           xFract="0.6417235"
                           y3="2.8535"
                           yFract="0.63621486"
                           z3="5.66597"
                           zFract="0.24807443"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22542"
                           xFract="0.29041658"
                           y3="1.25895"
                           yFract="0.28069483"
                           z3="7.50488"
                           zFract="0.34532796"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50333"
                           xFract="0.2932912"
                           y3="3.45756"
                           yFract="0.77089576"
                           z3="7.65987"
                           zFract="0.34527633"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87965"
                           xFract="0.80474808"
                           y3="1.24822"
                           yFract="0.27830248"
                           z3="7.66255"
                           zFract="0.34512114"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05985"
                           xFract="0.77482642"
                           y3="3.57204"
                           yFract="0.79642016"
                           z3="8.01623"
                           zFract="0.35451049"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.93991"
                           xFract="0.26412285"
                           y3="2.73943"
                           yFract="0.61078187"
                           z3="10.33994"
                           zFract="0.47446564"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.56258"
                           xFract="0.94833654"
                           y3="1.14415"
                           yFract="0.25509908"
                           z3="9.70007"
                           zFract="0.43939258"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.62676"
                           xFract="0.62304637"
                           y3="4.18477"
                           yFract="0.93303412"
                           z3="10.29283"
                           zFract="0.46207761"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 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="a15 a18" 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="1.0766"
                           xFract="0.14239923"
                           y3="0.59191"
                           yFract="0.13197194"
                           z3="5.32519"
                           zFract="0.24698543"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33083"
                           xFract="0.13264381"
                           y3="2.86302"
                           yFract="0.63833744"
                           z3="5.52752"
                           zFract="0.24911311"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6693"
                           xFract="0.6418776"
                           y3="0.60781"
                           yFract="0.135517"
                           z3="5.55048"
                           zFract="0.25009994"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95651"
                           xFract="0.64168011"
                           y3="2.85027"
                           yFract="0.6354947"
                           z3="5.67854"
                           zFract="0.2486785"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22758"
                           xFract="0.29011448"
                           y3="1.26543"
                           yFract="0.28213961"
                           z3="7.54717"
                           zFract="0.34730486"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4984"
                           xFract="0.29335764"
                           y3="3.44838"
                           yFract="0.76884899"
                           z3="7.68869"
                           zFract="0.34666473"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86577"
                           xFract="0.801305"
                           y3="1.25506"
                           yFract="0.27982752"
                           z3="7.68258"
                           zFract="0.34609417"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0587"
                           xFract="0.7749295"
                           y3="3.56911"
                           yFract="0.79576689"
                           z3="8.04171"
                           zFract="0.35572007"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.92765"
                           xFract="0.25914379"
                           y3="2.76292"
                           yFract="0.61601919"
                           z3="10.33076"
                           zFract="0.47402895"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.55871"
                           xFract="0.9492554"
                           y3="1.12914"
                           yFract="0.25175246"
                           z3="9.6644"
                           zFract="0.43774699"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.6544"
                           xFract="0.62905747"
                           y3="4.17876"
                           yFract="0.93169414"
                           z3="10.27634"
                           zFract="0.46123039"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 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="a15 a18" 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="1.07335"
                           xFract="0.14254834"
                           y3="0.58491"
                           yFract="0.13041123"
                           z3="5.33915"
                           zFract="0.24766471"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33111"
                           xFract="0.13292673"
                           y3="2.86096"
                           yFract="0.63787814"
                           z3="5.56256"
                           zFract="0.25076786"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66986"
                           xFract="0.64215579"
                           y3="0.60628"
                           yFract="0.13517587"
                           z3="5.56917"
                           zFract="0.2509821"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95026"
                           xFract="0.64061729"
                           y3="2.84896"
                           yFract="0.63520263"
                           z3="5.71513"
                           zFract="0.25042393"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22385"
                           xFract="0.28818168"
                           y3="1.27634"
                           yFract="0.2845721"
                           z3="7.63974"
                           zFract="0.35166204"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48574"
                           xFract="0.29202294"
                           y3="3.43836"
                           yFract="0.76661494"
                           z3="7.7721"
                           zFract="0.35065075"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80487"
                           xFract="0.78699905"
                           y3="1.27786"
                           yFract="0.28491099"
                           z3="7.63069"
                           zFract="0.34378523"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05638"
                           xFract="0.77623909"
                           y3="3.55328"
                           yFract="0.79223744"
                           z3="8.08969"
                           zFract="0.35801544"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.92757"
                           xFract="0.25782778"
                           y3="2.77463"
                           yFract="0.61863005"
                           z3="10.27931"
                           zFract="0.47158378"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.63114"
                           xFract="0.96203321"
                           y3="1.14017"
                           yFract="0.2542117"
                           z3="9.64248"
                           zFract="0.43648605"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.6567"
                           xFract="0.63168228"
                           y3="4.15913"
                           yFract="0.92731744"
                           z3="10.21483"
                           zFract="0.45835637"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 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="a15 a18" 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="1.07148"
                           xFract="0.14263662"
                           y3="0.58086"
                           yFract="0.12950824"
                           z3="5.34722"
                           zFract="0.24805736"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33127"
                           xFract="0.13308982"
                           y3="2.85977"
                           yFract="0.63761282"
                           z3="5.58281"
                           zFract="0.25172417"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67019"
                           xFract="0.64231733"
                           y3="0.6054"
                           yFract="0.13497967"
                           z3="5.57997"
                           zFract="0.25149184"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94665"
                           xFract="0.64000378"
                           y3="2.8482"
                           yFract="0.63503318"
                           z3="5.73628"
                           zFract="0.25143283"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2217"
                           xFract="0.28706633"
                           y3="1.28264"
                           yFract="0.28597674"
                           z3="7.69324"
                           zFract="0.35418022"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47843"
                           xFract="0.29125386"
                           y3="3.43256"
                           yFract="0.76532178"
                           z3="7.82032"
                           zFract="0.35295508"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76967"
                           xFract="0.77873006"
                           y3="1.29104"
                           yFract="0.2878496"
                           z3="7.6007"
                           zFract="0.34245077"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05504"
                           xFract="0.77699736"
                           y3="3.54412"
                           yFract="0.79019513"
                           z3="8.11742"
                           zFract="0.35934207"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.92753"
                           xFract="0.25706927"
                           y3="2.78139"
                           yFract="0.62013725"
                           z3="10.24958"
                           zFract="0.47017085"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.6730"
                           xFract="0.9694185"
                           y3="1.14654"
                           yFract="0.25563196"
                           z3="9.62981"
                           zFract="0.43575724"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.65803"
                           xFract="0.63319885"
                           y3="4.14779"
                           yFract="0.92478908"
                           z3="10.17928"
                           zFract="0.4566953"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 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 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="a15 a18" 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="1.08436"
                           xFract="0.14562537"
                           y3="0.57637"
                           yFract="0.12850715"
                           z3="5.37723"
                           zFract="0.24944266"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33177"
                           xFract="0.13442927"
                           y3="2.84858"
                           yFract="0.6351179"
                           z3="5.62452"
                           zFract="0.25370802"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63486"
                           xFract="0.6367609"
                           y3="0.59393"
                           yFract="0.13242232"
                           z3="5.57564"
                           zFract="0.25140878"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9422"
                           xFract="0.63650685"
                           y3="2.87194"
                           yFract="0.64032623"
                           z3="5.7479"
                           zFract="0.2519539"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20312"
                           xFract="0.28453936"
                           y3="1.27305"
                           yFract="0.28383856"
                           z3="7.75446"
                           zFract="0.35713635"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4610"
                           xFract="0.28537413"
                           y3="3.45516"
                           yFract="0.77036066"
                           z3="7.91186"
                           zFract="0.3572837"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74978"
                           xFract="0.77526902"
                           y3="1.28758"
                           yFract="0.28707816"
                           z3="7.59869"
                           zFract="0.34241917"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05911"
                           xFract="0.78094726"
                           y3="3.51564"
                           yFract="0.78384525"
                           z3="8.08923"
                           zFract="0.35804874"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.96868"
                           xFract="0.26810118"
                           y3="2.75369"
                           yFract="0.61396128"
                           z3="10.17998"
                           zFract="0.46681676"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.73259"
                           xFract="0.97710289"
                           y3="1.18108"
                           yFract="0.26333298"
                           z3="9.57626"
                           zFract="0.43300275"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.62558"
                           xFract="0.62487956"
                           y3="4.16621"
                           yFract="0.92889599"
                           z3="10.16046"
                           zFract="0.45587082"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 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 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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" 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="1.08658"
                           xFract="0.14614119"
                           y3="0.57559"
                           yFract="0.12833324"
                           z3="5.38239"
                           zFract="0.24968085"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33185"
                           xFract="0.13465798"
                           y3="2.84666"
                           yFract="0.63468982"
                           z3="5.63169"
                           zFract="0.25404906"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6288"
                           xFract="0.63580811"
                           y3="0.59196"
                           yFract="0.13198309"
                           z3="5.5749"
                           zFract="0.25139467"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94144"
                           xFract="0.63590679"
                           y3="2.87602"
                           yFract="0.64123591"
                           z3="5.74989"
                           zFract="0.2520431"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19992"
                           xFract="0.28410285"
                           y3="1.27141"
                           yFract="0.28347291"
                           z3="7.76498"
                           zFract="0.35764434"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4580"
                           xFract="0.28436322"
                           y3="3.45904"
                           yFract="0.77122574"
                           z3="7.92759"
                           zFract="0.35802754"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74636"
                           xFract="0.77467336"
                           y3="1.28699"
                           yFract="0.28694661"
                           z3="7.59834"
                           zFract="0.34241352"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05981"
                           xFract="0.78162569"
                           y3="3.51075"
                           yFract="0.78275498"
                           z3="8.08439"
                           zFract="0.35782668"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="2.97575"
                           xFract="0.26999668"
                           y3="2.74893"
                           yFract="0.61289999"
                           z3="10.16803"
                           zFract="0.46624087"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.74282"
                           xFract="0.97842205"
                           y3="1.18701"
                           yFract="0.26465513"
                           z3="9.56707"
                           zFract="0.43253002"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.62001"
                           xFract="0.62345065"
                           y3="4.16938"
                           yFract="0.92960278"
                           z3="10.15723"
                           zFract="0.4557293"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 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 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" 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="1.08292"
                           xFract="0.14510375"
                           y3="0.57856"
                           yFract="0.12899543"
                           z3="5.40686"
                           zFract="0.2508402"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33728"
                           xFract="0.13639523"
                           y3="2.84047"
                           yFract="0.6333097"
                           z3="5.65906"
                           zFract="0.25533421"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60795"
                           xFract="0.63211261"
                           y3="0.58894"
                           yFract="0.13130975"
                           z3="5.56434"
                           zFract="0.25096197"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93281"
                           xFract="0.63307887"
                           y3="2.88646"
                           yFract="0.64356361"
                           z3="5.7408"
                           zFract="0.25162198"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24149"
                           xFract="0.29422973"
                           y3="1.25259"
                           yFract="0.27927681"
                           z3="7.74565"
                           zFract="0.35664442"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44909"
                           xFract="0.28057268"
                           y3="3.47766"
                           yFract="0.77537725"
                           z3="7.98372"
                           zFract="0.36066866"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73416"
                           xFract="0.77412173"
                           y3="1.27072"
                           yFract="0.28331906"
                           z3="7.6053"
                           zFract="0.34280406"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05938"
                           xFract="0.78254211"
                           y3="3.50175"
                           yFract="0.78074834"
                           z3="8.03579"
                           zFract="0.35555148"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.02373"
                           xFract="0.28248453"
                           y3="2.72001"
                           yFract="0.606452"
                           z3="10.11368"
                           zFract="0.46358814"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.70266"
                           xFract="0.96799801"
                           y3="1.21096"
                           yFract="0.26999501"
                           z3="9.56538"
                           zFract="0.43252622"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.61725"
                           xFract="0.61946636"
                           y3="4.20045"
                           yFract="0.93653013"
                           z3="10.15425"
                           zFract="0.45554487"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 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="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" 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="1.08201"
                           xFract="0.14484452"
                           y3="0.57931"
                           yFract="0.12916265"
                           z3="5.41299"
                           zFract="0.2511306"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33864"
                           xFract="0.13683031"
                           y3="2.83892"
                           yFract="0.63296411"
                           z3="5.66592"
                           zFract="0.25565632"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60273"
                           xFract="0.63118784"
                           y3="0.58818"
                           yFract="0.1311403"
                           z3="5.5617"
                           zFract="0.25085383"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93065"
                           xFract="0.63237029"
                           y3="2.88908"
                           yFract="0.64414776"
                           z3="5.73853"
                           zFract="0.25151681"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25191"
                           xFract="0.29676732"
                           y3="1.24788"
                           yFract="0.27822667"
                           z3="7.74081"
                           zFract="0.35639401"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44686"
                           xFract="0.27962401"
                           y3="3.48232"
                           yFract="0.77641624"
                           z3="7.99778"
                           zFract="0.36133024"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73111"
                           xFract="0.7739841"
                           y3="1.26665"
                           yFract="0.28241162"
                           z3="7.60705"
                           zFract="0.34290217"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05927"
                           xFract="0.78277185"
                           y3="3.49949"
                           yFract="0.78024445"
                           z3="8.02361"
                           zFract="0.35498129"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.03575"
                           xFract="0.28561243"
                           y3="2.71277"
                           yFract="0.60483777"
                           z3="10.10006"
                           zFract="0.46292337"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.6926"
                           xFract="0.96538675"
                           y3="1.21696"
                           yFract="0.27133276"
                           z3="9.56495"
                           zFract="0.43252495"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.61656"
                           xFract="0.6184689"
                           y3="4.20823"
                           yFract="0.93826475"
                           z3="10.15351"
                           zFract="0.45549898"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" 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="1.06462"
                           xFract="0.14091944"
                           y3="0.58438"
                           yFract="0.13029306"
                           z3="5.41842"
                           zFract="0.25142833"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34355"
                           xFract="0.1373142"
                           y3="2.84311"
                           yFract="0.63389831"
                           z3="5.66518"
                           zFract="0.25560027"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61496"
                           xFract="0.6330025"
                           y3="0.59313"
                           yFract="0.13224395"
                           z3="5.55281"
                           zFract="0.25039111"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9222"
                           xFract="0.63235595"
                           y3="2.8745"
                           yFract="0.64089701"
                           z3="5.73105"
                           zFract="0.25121286"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25271"
                           xFract="0.29805149"
                           y3="1.23771"
                           yFract="0.27595917"
                           z3="7.73387"
                           zFract="0.35608147"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45221"
                           xFract="0.27949772"
                           y3="3.49277"
                           yFract="0.77874617"
                           z3="7.99331"
                           zFract="0.36108659"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73146"
                           xFract="0.77428611"
                           y3="1.26454"
                           yFract="0.28194117"
                           z3="7.59019"
                           zFract="0.34210974"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05023"
                           xFract="0.78126294"
                           y3="3.49734"
                           yFract="0.77976509"
                           z3="8.01785"
                           zFract="0.35473939"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.04453"
                           xFract="0.28905576"
                           y3="2.69705"
                           yFract="0.60133285"
                           z3="10.09013"
                           zFract="0.4624561"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.68457"
                           xFract="0.96235163"
                           y3="1.23031"
                           yFract="0.27430927"
                           z3="9.57721"
                           zFract="0.43310388"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.63123"
                           xFract="0.62005447"
                           y3="4.21949"
                           yFract="0.94077527"
                           z3="10.12604"
                           zFract="0.45414264"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="a12 a16" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" 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="1.05885"
                           xFract="0.13961735"
                           y3="0.58606"
                           yFract="0.13066763"
                           z3="5.42022"
                           zFract="0.25152704"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34517"
                           xFract="0.13747191"
                           y3="2.84451"
                           yFract="0.63421046"
                           z3="5.66494"
                           zFract="0.25558194"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61901"
                           xFract="0.63360334"
                           y3="0.59477"
                           yFract="0.13260961"
                           z3="5.54987"
                           zFract="0.25023807"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91939"
                           xFract="0.63234913"
                           y3="2.86967"
                           yFract="0.63982012"
                           z3="5.72856"
                           zFract="0.25111163"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25298"
                           xFract="0.29847797"
                           y3="1.23434"
                           yFract="0.2752078"
                           z3="7.73157"
                           zFract="0.35597787"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45398"
                           xFract="0.27945452"
                           y3="3.49624"
                           yFract="0.77951983"
                           z3="7.99183"
                           zFract="0.3610059"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73157"
                           xFract="0.77438512"
                           y3="1.26384"
                           yFract="0.2817851"
                           z3="7.58461"
                           zFract="0.3418475"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04723"
                           xFract="0.78076292"
                           y3="3.49662"
                           yFract="0.77960456"
                           z3="8.01594"
                           zFract="0.35465919"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.04744"
                           xFract="0.29019698"
                           y3="2.69184"
                           yFract="0.60017123"
                           z3="10.08684"
                           zFract="0.46230128"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.68191"
                           xFract="0.96134648"
                           y3="1.23473"
                           yFract="0.27529475"
                           z3="9.58127"
                           zFract="0.4332956"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.63609"
                           xFract="0.62057868"
                           y3="4.22323"
                           yFract="0.94160914"
                           z3="10.11694"
                           zFract="0.45369331"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" 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="1.05799"
                           xFract="0.13936224"
                           y3="0.58686"
                           yFract="0.130846"
                           z3="5.41658"
                           zFract="0.25135656"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34474"
                           xFract="0.13706447"
                           y3="2.84743"
                           yFract="0.6348615"
                           z3="5.66026"
                           zFract="0.25535764"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61838"
                           xFract="0.63392912"
                           y3="0.59074"
                           yFract="0.13171108"
                           z3="5.53345"
                           zFract="0.24947242"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91475"
                           xFract="0.63166421"
                           y3="2.86776"
                           yFract="0.63939426"
                           z3="5.71672"
                           zFract="0.25056996"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24065"
                           xFract="0.29641852"
                           y3="1.23142"
                           yFract="0.27455676"
                           z3="7.73043"
                           zFract="0.35596458"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4547"
                           xFract="0.27899398"
                           y3="3.50164"
                           yFract="0.78072382"
                           z3="7.97866"
                           zFract="0.36037385"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74098"
                           xFract="0.77622767"
                           y3="1.26363"
                           yFract="0.28173828"
                           z3="7.59205"
                           zFract="0.34217149"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04435"
                           xFract="0.78130342"
                           y3="3.48674"
                           yFract="0.77740172"
                           z3="8.00096"
                           zFract="0.3539777"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.0525"
                           xFract="0.29193267"
                           y3="2.68502"
                           yFract="0.59865065"
                           z3="10.07648"
                           zFract="0.4618096"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.68222"
                           xFract="0.96032023"
                           y3="1.24451"
                           yFract="0.2774753"
                           z3="9.5780"
                           zFract="0.43312419"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.64944"
                           xFract="0.62179689"
                           y3="4.2355"
                           yFract="0.94434486"
                           z3="10.07975"
                           zFract="0.4518808"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" 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="1.05755"
                           xFract="0.13923275"
                           y3="0.58726"
                           yFract="0.13093518"
                           z3="5.41476"
                           zFract="0.25127135"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34453"
                           xFract="0.13686172"
                           y3="2.84889"
                           yFract="0.63518702"
                           z3="5.65792"
                           zFract="0.25524548"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61806"
                           xFract="0.63409271"
                           y3="0.58871"
                           yFract="0.13125847"
                           z3="5.52521"
                           zFract="0.24908822"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91242"
                           xFract="0.63132037"
                           y3="2.8668"
                           yFract="0.63918022"
                           z3="5.71079"
                           zFract="0.25029869"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23447"
                           xFract="0.2953859"
                           y3="1.22996"
                           yFract="0.27423124"
                           z3="7.72986"
                           zFract="0.35595797"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45506"
                           xFract="0.2787626"
                           y3="3.50435"
                           yFract="0.78132804"
                           z3="7.97206"
                           zFract="0.3600571"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74569"
                           xFract="0.77714935"
                           y3="1.26353"
                           yFract="0.28171599"
                           z3="7.59578"
                           zFract="0.34233394"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04291"
                           xFract="0.7815759"
                           y3="3.48178"
                           yFract="0.77629584"
                           z3="7.99345"
                           zFract="0.35363605"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.05503"
                           xFract="0.29280162"
                           y3="2.6816"
                           yFract="0.59788813"
                           z3="10.07129"
                           zFract="0.4615633"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.68238"
                           xFract="0.95980584"
                           y3="1.24942"
                           yFract="0.27857003"
                           z3="9.57637"
                           zFract="0.43303868"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.65614"
                           xFract="0.62240916"
                           y3="4.24165"
                           yFract="0.94571606"
                           z3="10.06111"
                           zFract="0.45097233"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" 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="1.06227"
                           xFract="0.14014193"
                           y3="0.58729"
                           yFract="0.13094187"
                           z3="5.40945"
                           zFract="0.25100732"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34206"
                           xFract="0.13649193"
                           y3="2.84792"
                           yFract="0.63497075"
                           z3="5.65214"
                           zFract="0.2549817"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6150"
                           xFract="0.63379877"
                           y3="0.58603"
                           yFract="0.13066094"
                           z3="5.52115"
                           zFract="0.2489101"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91027"
                           xFract="0.63085696"
                           y3="2.86723"
                           yFract="0.6392761"
                           z3="5.70407"
                           zFract="0.24998733"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23277"
                           xFract="0.29497283"
                           y3="1.23072"
                           yFract="0.27440068"
                           z3="7.72653"
                           zFract="0.3558046"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4520"
                           xFract="0.27856307"
                           y3="3.50082"
                           yFract="0.78054099"
                           z3="7.95974"
                           zFract="0.35949094"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74192"
                           xFract="0.77658043"
                           y3="1.26209"
                           yFract="0.28139492"
                           z3="7.59291"
                           zFract="0.3422119"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04526"
                           xFract="0.78278989"
                           y3="3.47494"
                           yFract="0.7747708"
                           z3="7.97011"
                           zFract="0.35254022"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.0595"
                           xFract="0.29306052"
                           y3="2.68705"
                           yFract="0.59910326"
                           z3="10.06243"
                           zFract="0.46112356"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.68841"
                           xFract="0.96048739"
                           y3="1.25378"
                           yFract="0.27954213"
                           z3="9.58096"
                           zFract="0.43323041"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.66256"
                           xFract="0.62261079"
                           y3="4.25101"
                           yFract="0.94780296"
                           z3="10.03205"
                           zFract="0.44956801"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" 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="1.07641"
                           xFract="0.14286561"
                           y3="0.58738"
                           yFract="0.13096194"
                           z3="5.39352"
                           zFract="0.25021528"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33465"
                           xFract="0.13538255"
                           y3="2.84501"
                           yFract="0.63432194"
                           z3="5.63479"
                           zFract="0.2541899"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60584"
                           xFract="0.63292193"
                           y3="0.57798"
                           yFract="0.12886612"
                           z3="5.50894"
                           zFract="0.24837428"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90382"
                           xFract="0.62946783"
                           y3="2.86851"
                           yFract="0.63956148"
                           z3="5.68391"
                           zFract="0.24905327"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22766"
                           xFract="0.29372948"
                           y3="1.23302"
                           yFract="0.27491349"
                           z3="7.71651"
                           zFract="0.35534307"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44284"
                           xFract="0.2779661"
                           y3="3.49025"
                           yFract="0.77818431"
                           z3="7.92276"
                           zFract="0.35779143"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73059"
                           xFract="0.77487313"
                           y3="1.25774"
                           yFract="0.28042505"
                           z3="7.58431"
                           zFract="0.34184637"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05229"
                           xFract="0.78642577"
                           y3="3.45444"
                           yFract="0.77020013"
                           z3="7.9001"
                           zFract="0.34925323"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.07288"
                           xFract="0.29383028"
                           y3="2.70341"
                           yFract="0.60275087"
                           z3="10.03587"
                           zFract="0.45980533"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.70649"
                           xFract="0.96252675"
                           y3="1.26689"
                           yFract="0.28246513"
                           z3="9.59475"
                           zFract="0.43380654"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.68183"
                           xFract="0.62321873"
                           y3="4.27908"
                           yFract="0.95406143"
                           z3="9.94486"
                           zFract="0.44535455"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" 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="1.08299"
                           xFract="0.14413327"
                           y3="0.58742"
                           yFract="0.13097085"
                           z3="5.38611"
                           zFract="0.24984684"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33121"
                           xFract="0.13486744"
                           y3="2.84366"
                           yFract="0.63402094"
                           z3="5.62673"
                           zFract="0.25382205"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60158"
                           xFract="0.63251372"
                           y3="0.57424"
                           yFract="0.12803225"
                           z3="5.50327"
                           zFract="0.24812548"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90082"
                           xFract="0.6288212"
                           y3="2.86911"
                           yFract="0.63969526"
                           z3="5.67453"
                           zFract="0.24861866"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22529"
                           xFract="0.29315245"
                           y3="1.23409"
                           yFract="0.27515206"
                           z3="7.71185"
                           zFract="0.3551284"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43858"
                           xFract="0.27768894"
                           y3="3.48533"
                           yFract="0.77708735"
                           z3="7.90556"
                           zFract="0.35700097"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72532"
                           xFract="0.77407864"
                           y3="1.25572"
                           yFract="0.27997467"
                           z3="7.58031"
                           zFract="0.34167635"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05556"
                           xFract="0.78811637"
                           y3="3.44491"
                           yFract="0.76807532"
                           z3="7.86754"
                           zFract="0.34772452"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.0791"
                           xFract="0.2941876"
                           y3="2.71102"
                           yFract="0.6044476"
                           z3="10.02351"
                           zFract="0.45919191"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.7149"
                           xFract="0.96347628"
                           y3="1.27298"
                           yFract="0.28382295"
                           z3="9.60116"
                           zFract="0.43407433"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.69078"
                           xFract="0.62349855"
                           y3="4.29214"
                           yFract="0.95697328"
                           z3="9.90432"
                           zFract="0.44339547"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" 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="1.08145"
                           xFract="0.14375891"
                           y3="0.58811"
                           yFract="0.1311247"
                           z3="5.38433"
                           zFract="0.24976621"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33277"
                           xFract="0.1354589"
                           y3="2.84105"
                           yFract="0.63343902"
                           z3="5.61706"
                           zFract="0.25336598"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60262"
                           xFract="0.63256707"
                           y3="0.57557"
                           yFract="0.12832878"
                           z3="5.50327"
                           zFract="0.24812026"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89786"
                           xFract="0.62869875"
                           y3="2.86506"
                           yFract="0.63879227"
                           z3="5.67012"
                           zFract="0.24842604"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22483"
                           xFract="0.29334784"
                           y3="1.23153"
                           yFract="0.27458128"
                           z3="7.70808"
                           zFract="0.35495625"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4378"
                           xFract="0.27787689"
                           y3="3.48228"
                           yFract="0.77640732"
                           z3="7.89442"
                           zFract="0.35648306"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7242"
                           xFract="0.77427637"
                           y3="1.25199"
                           yFract="0.27914303"
                           z3="7.58103"
                           zFract="0.34171976"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05511"
                           xFract="0.7883137"
                           y3="3.44235"
                           yFract="0.76750455"
                           z3="7.84819"
                           zFract="0.34681775"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.08426"
                           xFract="0.29392352"
                           y3="2.72238"
                           yFract="0.60698042"
                           z3="10.01731"
                           zFract="0.45886572"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.71665"
                           xFract="0.96327595"
                           y3="1.27783"
                           yFract="0.28490431"
                           z3="9.60116"
                           zFract="0.43406118"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.69635"
                           xFract="0.62394234"
                           y3="4.29784"
                           yFract="0.95824415"
                           z3="9.87558"
                           zFract="0.4420148"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" 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="1.07683"
                           xFract="0.14263583"
                           y3="0.59018"
                           yFract="0.13158622"
                           z3="5.37899"
                           zFract="0.2495243"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33744"
                           xFract="0.13722915"
                           y3="2.83324"
                           yFract="0.6316977"
                           z3="5.58806"
                           zFract="0.25199821"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60576"
                           xFract="0.63272987"
                           y3="0.57957"
                           yFract="0.12922062"
                           z3="5.5033"
                           zFract="0.24810593"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88898"
                           xFract="0.62833028"
                           y3="2.85292"
                           yFract="0.63608555"
                           z3="5.6569"
                           zFract="0.24784862"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22345"
                           xFract="0.293934"
                           y3="1.22385"
                           yFract="0.27286895"
                           z3="7.69679"
                           zFract="0.35444074"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43547"
                           xFract="0.27844376"
                           y3="3.47312"
                           yFract="0.77436501"
                           z3="7.8610"
                           zFract="0.35492935"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72083"
                           xFract="0.77486764"
                           y3="1.2408"
                           yFract="0.27664812"
                           z3="7.58317"
                           zFract="0.34184908"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05376"
                           xFract="0.78890233"
                           y3="3.4347"
                           yFract="0.76579891"
                           z3="7.79014"
                           zFract="0.34409739"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.09974"
                           xFract="0.29313014"
                           y3="2.75647"
                           yFract="0.6145811"
                           z3="9.99869"
                           zFract="0.45788619"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.72191"
                           xFract="0.96267469"
                           y3="1.2924"
                           yFract="0.28815283"
                           z3="9.60118"
                           zFract="0.43402261"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.71305"
                           xFract="0.62526955"
                           y3="4.31496"
                           yFract="0.96206122"
                           z3="9.78936"
                           zFract="0.43787278"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" 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="1.0676"
                           xFract="0.14039272"
                           y3="0.59431"
                           yFract="0.13250705"
                           z3="5.3683"
                           zFract="0.24904001"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34678"
                           xFract="0.14077074"
                           y3="2.81761"
                           yFract="0.62821285"
                           z3="5.53006"
                           zFract="0.24926268"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61203"
                           xFract="0.63305355"
                           y3="0.58757"
                           yFract="0.1310043"
                           z3="5.50334"
                           zFract="0.24807636"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87122"
                           xFract="0.62759557"
                           y3="2.82862"
                           yFract="0.63066763"
                           z3="5.63044"
                           zFract="0.24669287"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2207"
                           xFract="0.29510715"
                           y3="1.2085"
                           yFract="0.26944653"
                           z3="7.6742"
                           zFract="0.3534092"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4308"
                           xFract="0.27957446"
                           y3="3.45481"
                           yFract="0.77028262"
                           z3="7.79417"
                           zFract="0.35182239"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.71409"
                           xFract="0.77604906"
                           y3="1.21843"
                           yFract="0.27166051"
                           z3="7.58747"
                           zFract="0.34210863"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05105"
                           xFract="0.79007988"
                           y3="3.41938"
                           yFract="0.76238317"
                           z3="7.67404"
                           zFract="0.33865672"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.13069"
                           xFract="0.29154145"
                           y3="2.82465"
                           yFract="0.62978248"
                           z3="9.96146"
                           zFract="0.45592764"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.73242"
                           xFract="0.96147133"
                           y3="1.32153"
                           yFract="0.29464763"
                           z3="9.60122"
                           zFract="0.43394552"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.74644"
                           xFract="0.62792203"
                           y3="4.3492"
                           yFract="0.96969535"
                           z3="9.61692"
                           zFract="0.42958877"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" 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="1.0742"
                           xFract="0.14199743"
                           y3="0.59135"
                           yFract="0.13184709"
                           z3="5.37594"
                           zFract="0.24938613"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3401"
                           xFract="0.13823763"
                           y3="2.82879"
                           yFract="0.63070553"
                           z3="5.57155"
                           zFract="0.25121952"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60754"
                           xFract="0.63282078"
                           y3="0.58185"
                           yFract="0.12972897"
                           z3="5.50331"
                           zFract="0.24809746"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88393"
                           xFract="0.62812252"
                           y3="2.8460"
                           yFract="0.63454267"
                           z3="5.64936"
                           zFract="0.24751924"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22267"
                           xFract="0.29426855"
                           y3="1.21948"
                           yFract="0.27189462"
                           z3="7.69036"
                           zFract="0.35414712"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43414"
                           xFract="0.27876527"
                           y3="3.46791"
                           yFract="0.77320339"
                           z3="7.84198"
                           zFract="0.3540451"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.71891"
                           xFract="0.77520391"
                           y3="1.23443"
                           yFract="0.27522786"
                           z3="7.5844"
                           zFract="0.34192325"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05299"
                           xFract="0.78923881"
                           y3="3.43033"
                           yFract="0.76482458"
                           z3="7.75709"
                           zFract="0.34254861"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.10855"
                           xFract="0.29267765"
                           y3="2.77588"
                           yFract="0.61890875"
                           z3="9.98809"
                           zFract="0.45732857"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.7249"
                           xFract="0.96233203"
                           y3="1.30069"
                           yFract="0.29000116"
                           z3="9.60119"
                           zFract="0.43400061"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.72256"
                           xFract="0.62602525"
                           y3="4.32471"
                           yFract="0.96423507"
                           z3="9.74027"
                           zFract="0.43551448"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" 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="1.06615"
                           xFract="0.14067437"
                           y3="0.58925"
                           yFract="0.13137887"
                           z3="5.38115"
                           zFract="0.24965852"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34583"
                           xFract="0.13967748"
                           y3="2.8258"
                           yFract="0.63003888"
                           z3="5.5610"
                           zFract="0.25071055"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61071"
                           xFract="0.63313376"
                           y3="0.58455"
                           yFract="0.13033096"
                           z3="5.50098"
                           zFract="0.24797394"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88332"
                           xFract="0.62856768"
                           y3="2.84093"
                           yFract="0.63341226"
                           z3="5.64905"
                           zFract="0.24751485"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2162"
                           xFract="0.29317653"
                           y3="1.21805"
                           yFract="0.27157579"
                           z3="7.68442"
                           zFract="0.35388811"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43783"
                           xFract="0.27963969"
                           y3="3.46646"
                           yFract="0.7728801"
                           z3="7.83789"
                           zFract="0.35384403"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72591"
                           xFract="0.77707921"
                           y3="1.22973"
                           yFract="0.27417996"
                           z3="7.59484"
                           zFract="0.34240314"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05139"
                           xFract="0.78939594"
                           y3="3.42613"
                           yFract="0.76388815"
                           z3="7.75053"
                           zFract="0.34225094"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.10987"
                           xFract="0.29189997"
                           y3="2.78518"
                           yFract="0.62098227"
                           z3="9.99315"
                           zFract="0.4575478"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.72466"
                           xFract="0.96111615"
                           y3="1.31122"
                           yFract="0.29234892"
                           z3="9.59663"
                           zFract="0.43376872"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.72446"
                           xFract="0.62588946"
                           y3="4.32924"
                           yFract="0.96524508"
                           z3="9.73468"
                           zFract="0.43523787"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" 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="1.05385"
                           xFract="0.13865293"
                           y3="0.58604"
                           yFract="0.13066317"
                           z3="5.3891"
                           zFract="0.25007421"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35459"
                           xFract="0.14187971"
                           y3="2.82122"
                           yFract="0.62901773"
                           z3="5.5449"
                           zFract="0.24993382"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61554"
                           xFract="0.63360997"
                           y3="0.58867"
                           yFract="0.13124955"
                           z3="5.49741"
                           zFract="0.2477848"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8824"
                           xFract="0.62924943"
                           y3="2.83319"
                           yFract="0.63168655"
                           z3="5.64857"
                           zFract="0.2475078"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20631"
                           xFract="0.29150662"
                           y3="1.21587"
                           yFract="0.27108974"
                           z3="7.67536"
                           zFract="0.35349311"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44347"
                           xFract="0.28097663"
                           y3="3.46424"
                           yFract="0.77238513"
                           z3="7.83165"
                           zFract="0.35353725"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73661"
                           xFract="0.77994637"
                           y3="1.22254"
                           yFract="0.27257688"
                           z3="7.61081"
                           zFract="0.34313725"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04896"
                           xFract="0.78963917"
                           y3="3.41971"
                           yFract="0.76245675"
                           z3="7.74051"
                           zFract="0.34179624"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.11188"
                           xFract="0.29071036"
                           y3="2.79939"
                           yFract="0.62415052"
                           z3="10.00087"
                           zFract="0.45788227"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.7243"
                           xFract="0.95926067"
                           y3="1.3273"
                           yFract="0.29593411"
                           z3="9.58966"
                           zFract="0.43341427"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.72737"
                           xFract="0.6256835"
                           y3="4.33616"
                           yFract="0.96678796"
                           z3="9.72614"
                           zFract="0.43481526"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" 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="1.04761"
                           xFract="0.13807961"
                           y3="0.58034"
                           yFract="0.1293923"
                           z3="5.39464"
                           zFract="0.25036294"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35759"
                           xFract="0.14283842"
                           y3="2.81781"
                           yFract="0.62825744"
                           z3="5.53564"
                           zFract="0.24949425"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61714"
                           xFract="0.63396594"
                           y3="0.58825"
                           yFract="0.13115591"
                           z3="5.49901"
                           zFract="0.24785633"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88494"
                           xFract="0.63017585"
                           y3="2.82927"
                           yFract="0.63081255"
                           z3="5.64994"
                           zFract="0.24757161"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2045"
                           xFract="0.29142657"
                           y3="1.21344"
                           yFract="0.27054795"
                           z3="7.66307"
                           zFract="0.35292292"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44705"
                           xFract="0.28263054"
                           y3="3.45558"
                           yFract="0.7704543"
                           z3="7.83205"
                           zFract="0.35356025"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73183"
                           xFract="0.78014731"
                           y3="1.21241"
                           yFract="0.2703183"
                           z3="7.61616"
                           zFract="0.34342021"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05129"
                           xFract="0.79033619"
                           y3="3.41749"
                           yFract="0.76196178"
                           z3="7.73742"
                           zFract="0.34164753"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.11193"
                           xFract="0.2890752"
                           y3="2.8142"
                           yFract="0.62745255"
                           z3="10.01068"
                           zFract="0.45831993"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.73096"
                           xFract="0.9583059"
                           y3="1.34749"
                           yFract="0.30043566"
                           z3="9.5967"
                           zFract="0.43369326"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.72928"
                           xFract="0.62481441"
                           y3="4.34731"
                           yFract="0.96927395"
                           z3="9.72169"
                           zFract="0.43458131"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" 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="1.03435"
                           xFract="0.13686325"
                           y3="0.56821"
                           yFract="0.1266878"
                           z3="5.4064"
                           zFract="0.25097594"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36395"
                           xFract="0.14487319"
                           y3="2.81056"
                           yFract="0.62664098"
                           z3="5.51597"
                           zFract="0.24856058"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62055"
                           xFract="0.63472626"
                           y3="0.58734"
                           yFract="0.13095302"
                           z3="5.50239"
                           zFract="0.24800737"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89032"
                           xFract="0.63214333"
                           y3="2.82092"
                           yFract="0.62895084"
                           z3="5.65284"
                           zFract="0.24770677"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20064"
                           xFract="0.29125563"
                           y3="1.20826"
                           yFract="0.26939302"
                           z3="7.63694"
                           zFract="0.35171069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45467"
                           xFract="0.28614837"
                           y3="3.43717"
                           yFract="0.76634962"
                           z3="7.8329"
                           zFract="0.35360908"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72168"
                           xFract="0.78057508"
                           y3="1.19089"
                           yFract="0.26552021"
                           z3="7.62755"
                           zFract="0.34402248"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05624"
                           xFract="0.79181738"
                           y3="3.41277"
                           yFract="0.76090941"
                           z3="7.73084"
                           zFract="0.34133088"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.11202"
                           xFract="0.28559414"
                           y3="2.8457"
                           yFract="0.63447578"
                           z3="10.03153"
                           zFract="0.45925013"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.74512"
                           xFract="0.95627553"
                           y3="1.39042"
                           yFract="0.31000731"
                           z3="9.61169"
                           zFract="0.43428748"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.73335"
                           xFract="0.62296687"
                           y3="4.37103"
                           yFract="0.97456255"
                           z3="9.71222"
                           zFract="0.43408344"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" 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="1.00783"
                           xFract="0.13442942"
                           y3="0.54396"
                           yFract="0.12128104"
                           z3="5.42994"
                           zFract="0.25220287"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37669"
                           xFract="0.14894772"
                           y3="2.79605"
                           yFract="0.62340584"
                           z3="5.47663"
                           zFract="0.24669318"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62737"
                           xFract="0.63624689"
                           y3="0.58552"
                           yFract="0.13054723"
                           z3="5.50916"
                           zFract="0.24830993"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9011"
                           xFract="0.63608216"
                           y3="2.80422"
                           yFract="0.62522742"
                           z3="5.65865"
                           zFract="0.24797749"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19292"
                           xFract="0.29091373"
                           y3="1.1979"
                           yFract="0.26708315"
                           z3="7.58467"
                           zFract="0.34928576"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46991"
                           xFract="0.29318512"
                           y3="3.40034"
                           yFract="0.75813802"
                           z3="7.8346"
                           zFract="0.35370677"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70138"
                           xFract="0.78143284"
                           y3="1.14783"
                           yFract="0.25591957"
                           z3="7.65033"
                           zFract="0.34522703"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06615"
                           xFract="0.79478281"
                           y3="3.40332"
                           yFract="0.75880244"
                           z3="7.7177"
                           zFract="0.34069853"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.1122"
                           xFract="0.27863202"
                           y3="2.9087"
                           yFract="0.64852222"
                           z3="10.07323"
                           zFract="0.46111053"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.77343"
                           xFract="0.95221177"
                           y3="1.47629"
                           yFract="0.32915284"
                           z3="9.64166"
                           zFract="0.43547545"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.74147"
                           xFract="0.61926791"
                           y3="4.41847"
                           yFract="0.98513975"
                           z3="9.69328"
                           zFract="0.43308777"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" 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="1.02443"
                           xFract="0.13595276"
                           y3="0.55914"
                           yFract="0.12466556"
                           z3="5.41521"
                           zFract="0.2514351"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36871"
                           xFract="0.1463965"
                           y3="2.80513"
                           yFract="0.62543031"
                           z3="5.50126"
                           zFract="0.24786234"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6231"
                           xFract="0.63529477"
                           y3="0.58666"
                           yFract="0.13080141"
                           z3="5.50492"
                           zFract="0.24812044"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89436"
                           xFract="0.63361852"
                           y3="2.81467"
                           yFract="0.62755735"
                           z3="5.65502"
                           zFract="0.24780833"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19775"
                           xFract="0.29112672"
                           y3="1.20439"
                           yFract="0.26853016"
                           z3="7.61739"
                           zFract="0.35080372"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46037"
                           xFract="0.28877967"
                           y3="3.4234"
                           yFract="0.76327947"
                           z3="7.83354"
                           zFract="0.35364581"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.71409"
                           xFract="0.78089693"
                           y3="1.17478"
                           yFract="0.26192833"
                           z3="7.63607"
                           zFract="0.344473"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05995"
                           xFract="0.79292779"
                           y3="3.40923"
                           yFract="0.76012013"
                           z3="7.72593"
                           zFract="0.34109459"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.11208"
                           xFract="0.282988"
                           y3="2.86927"
                           yFract="0.63973093"
                           z3="10.04712"
                           zFract="0.45994565"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.75571"
                           xFract="0.95475557"
                           y3="1.42254"
                           yFract="0.31716877"
                           z3="9.6229"
                           zFract="0.43473182"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.73639"
                           xFract="0.62158323"
                           y3="4.38878"
                           yFract="0.97852008"
                           z3="9.70513"
                           zFract="0.43371074"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" 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="1.02348"
                           xFract="0.13612339"
                           y3="0.55595"
                           yFract="0.12395432"
                           z3="5.41629"
                           zFract="0.25149409"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36858"
                           xFract="0.1465524"
                           y3="2.8035"
                           yFract="0.62506689"
                           z3="5.49923"
                           zFract="0.24776972"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62247"
                           xFract="0.63536067"
                           y3="0.58497"
                           yFract="0.1304246"
                           z3="5.5050"
                           zFract="0.24812885"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89589"
                           xFract="0.63409535"
                           y3="2.81304"
                           yFract="0.62719392"
                           z3="5.65585"
                           zFract="0.24784577"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19529"
                           xFract="0.29086437"
                           y3="1.20247"
                           yFract="0.26810208"
                           z3="7.61197"
                           zFract="0.35055847"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46149"
                           xFract="0.28957261"
                           y3="3.41821"
                           yFract="0.76212231"
                           z3="7.83546"
                           zFract="0.35374177"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.71232"
                           xFract="0.78110894"
                           y3="1.16979"
                           yFract="0.26081576"
                           z3="7.64223"
                           zFract="0.34477688"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06177"
                           xFract="0.79356841"
                           y3="3.40663"
                           yFract="0.75954044"
                           z3="7.72606"
                           zFract="0.34109981"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.11312"
                           xFract="0.28215396"
                           y3="2.87859"
                           yFract="0.64180891"
                           z3="10.05229"
                           zFract="0.46017085"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.75931"
                           xFract="0.95428096"
                           y3="1.43308"
                           yFract="0.31951876"
                           z3="9.62392"
                           zFract="0.43475193"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.73832"
                           xFract="0.6209357"
                           y3="4.39797"
                           yFract="0.98056908"
                           z3="9.70091"
                           zFract="0.43349085"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" 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="1.02062"
                           xFract="0.13663333"
                           y3="0.54638"
                           yFract="0.1218206"
                           z3="5.41956"
                           zFract="0.25167251"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36817"
                           xFract="0.14701512"
                           y3="2.79862"
                           yFract="0.62397885"
                           z3="5.49315"
                           zFract="0.24749239"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62059"
                           xFract="0.63555918"
                           y3="0.57991"
                           yFract="0.12929643"
                           z3="5.50523"
                           zFract="0.24815357"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90051"
                           xFract="0.63553273"
                           y3="2.80814"
                           yFract="0.62610142"
                           z3="5.65833"
                           zFract="0.24795756"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18792"
                           xFract="0.29007814"
                           y3="1.19672"
                           yFract="0.26682006"
                           z3="7.5957"
                           zFract="0.34982222"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46484"
                           xFract="0.2919495"
                           y3="3.40264"
                           yFract="0.75865083"
                           z3="7.84123"
                           zFract="0.35403016"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70702"
                           xFract="0.78174911"
                           y3="1.1548"
                           yFract="0.2574736"
                           z3="7.6607"
                           zFract="0.34568806"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06723"
                           xFract="0.79549138"
                           y3="3.39882"
                           yFract="0.75779912"
                           z3="7.72647"
                           zFract="0.34111643"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.11623"
                           xFract="0.27964658"
                           y3="2.90658"
                           yFract="0.64804955"
                           z3="10.06781"
                           zFract="0.46084689"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.7701"
                           xFract="0.9528563"
                           y3="1.46469"
                           yFract="0.32656651"
                           z3="9.62697"
                           zFract="0.43481181"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.74411"
                           xFract="0.61898975"
                           y3="4.42557"
                           yFract="0.98672276"
                           z3="9.68824"
                           zFract="0.43283066"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" 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="1.01491"
                           xFract="0.13765515"
                           y3="0.52724"
                           yFract="0.11755315"
                           z3="5.42608"
                           zFract="0.25202837"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36734"
                           xFract="0.14793863"
                           y3="2.78886"
                           yFract="0.62180276"
                           z3="5.4810"
                           zFract="0.24693821"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61683"
                           xFract="0.63595733"
                           y3="0.56978"
                           yFract="0.12703785"
                           z3="5.50568"
                           zFract="0.24820256"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90973"
                           xFract="0.63840364"
                           y3="2.79834"
                           yFract="0.62391642"
                           z3="5.66331"
                           zFract="0.24818213"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17316"
                           xFract="0.28850182"
                           y3="1.18522"
                           yFract="0.26425603"
                           z3="7.56318"
                           zFract="0.34835071"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47155"
                           xFract="0.29670411"
                           y3="3.37151"
                           yFract="0.7517101"
                           z3="7.85276"
                           zFract="0.35460642"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69641"
                           xFract="0.78302532"
                           y3="1.12484"
                           yFract="0.25079374"
                           z3="7.69765"
                           zFract="0.34751089"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07816"
                           xFract="0.79934037"
                           y3="3.38319"
                           yFract="0.75431427"
                           z3="7.72727"
                           zFract="0.34114871"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.12245"
                           xFract="0.27463405"
                           y3="2.96254"
                           yFract="0.66052636"
                           z3="10.09883"
                           zFract="0.46219806"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.79169"
                           xFract="0.95000781"
                           y3="1.52792"
                           yFract="0.34066424"
                           z3="9.63308"
                           zFract="0.43493199"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="5.7557"
                           xFract="0.61510091"
                           y3="4.48076"
                           yFract="0.9990279"
                           z3="9.66289"
                           zFract="0.4315098"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" 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"/>
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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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" 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="1.00348"
                           xFract="0.13969686"
                           y3="0.48896"
                           yFract="0.10901826"
                           z3="5.43913"
                           zFract="0.25274058"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36569"
                           xFract="0.14978868"
                           y3="2.76933"
                           yFract="0.61744836"
                           z3="5.45669"
                           zFract="0.24582939"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60929"
                           xFract="0.63674974"
                           y3="0.54952"
                           yFract="0.12252069"
                           z3="5.50658"
                           zFract="0.24830058"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92819"
                           xFract="0.64415042"
                           y3="2.77873"
                           yFract="0.61954418"
                           z3="5.67326"
                           zFract="0.24863075"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14365"
                           xFract="0.28535222"
                           y3="1.16221"
                           yFract="0.25912573"
                           z3="7.49814"
                           zFract="0.34540768"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48496"
                           xFract="0.30621138"
                           y3="3.30925"
                           yFract="0.73782864"
                           z3="7.87584"
                           zFract="0.35575992"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.67521"
                           xFract="0.78558381"
                           y3="1.0649"
                           yFract="0.23742954"
                           z3="7.77153"
                           zFract="0.35115558"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1000"
                           xFract="0.80703448"
                           y3="3.35193"
                           yFract="0.74734455"
                           z3="7.72888"
                           zFract="0.34121381"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.13489"
                           xFract="0.26460787"
                           y3="3.07447"
                           yFract="0.68548222"
                           z3="10.16087"
                           zFract="0.46490039"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.83488"
                           xFract="0.94431277"
                           y3="1.65438"
                           yFract="0.3688597"
                           z3="9.64528"
                           zFract="0.43517139"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.2023"
                           xFract="0.60732174"
                           y3="0.10603"
                           yFract="0.02364039"
                           z3="9.29564"
                           zFract="0.42886826"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 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="1.00903"
                           xFract="0.13870408"
                           y3="0.50756"
                           yFract="0.11316531"
                           z3="5.43279"
                           zFract="0.25239457"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36649"
                           xFract="0.14888936"
                           y3="2.77882"
                           yFract="0.61956425"
                           z3="5.4685"
                           zFract="0.24636806"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61295"
                           xFract="0.63636448"
                           y3="0.55936"
                           yFract="0.12471461"
                           z3="5.50614"
                           zFract="0.24825284"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91922"
                           xFract="0.64135784"
                           y3="2.78826"
                           yFract="0.62166899"
                           z3="5.66843"
                           zFract="0.24841298"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15799"
                           xFract="0.28688288"
                           y3="1.17339"
                           yFract="0.26161842"
                           z3="7.52974"
                           zFract="0.34683756"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47844"
                           xFract="0.30159236"
                           y3="3.33949"
                           yFract="0.74457094"
                           z3="7.86463"
                           zFract="0.35519969"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68551"
                           xFract="0.78434097"
                           y3="1.09402"
                           yFract="0.24392212"
                           z3="7.73564"
                           zFract="0.34938503"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08939"
                           xFract="0.80329623"
                           y3="3.36712"
                           yFract="0.75073131"
                           z3="7.7281"
                           zFract="0.34118228"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.12885"
                           xFract="0.26947972"
                           y3="3.02009"
                           yFract="0.67335768"
                           z3="10.13073"
                           zFract="0.46358755"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.8139"
                           xFract="0.94707927"
                           y3="1.59295"
                           yFract="0.3551633"
                           z3="9.63935"
                           zFract="0.43505492"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.19104"
                           xFract="0.61110112"
                           y3="0.0524"
                           yFract="0.01168308"
                           z3="9.32027"
                           zFract="0.43015161"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 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="1.00808"
                           xFract="0.13937116"
                           y3="0.4999"
                           yFract="0.11145744"
                           z3="5.42501"
                           zFract="0.25204328"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36303"
                           xFract="0.14863026"
                           y3="2.77513"
                           yFract="0.61874153"
                           z3="5.48049"
                           zFract="0.24694953"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61257"
                           xFract="0.6371051"
                           y3="0.55203"
                           yFract="0.12308032"
                           z3="5.50761"
                           zFract="0.24833549"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91514"
                           xFract="0.64171411"
                           y3="2.77795"
                           yFract="0.61937027"
                           z3="5.67271"
                           zFract="0.24864377"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14507"
                           xFract="0.28550125"
                           y3="1.16334"
                           yFract="0.25937768"
                           z3="7.52456"
                           zFract="0.34664739"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47777"
                           xFract="0.30251347"
                           y3="3.33003"
                           yFract="0.74246174"
                           z3="7.87635"
                           zFract="0.35577001"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69178"
                           xFract="0.78648829"
                           y3="1.0856"
                           yFract="0.24204481"
                           z3="7.75373"
                           zFract="0.35023393"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08943"
                           xFract="0.8054197"
                           y3="3.34807"
                           yFract="0.74648393"
                           z3="7.74015"
                           zFract="0.34178213"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.14207"
                           xFract="0.26822166"
                           y3="3.05443"
                           yFract="0.68101411"
                           z3="10.14771"
                           zFract="0.46429265"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.82279"
                           xFract="0.94557161"
                           y3="1.6220"
                           yFract="0.36164027"
                           z3="9.62418"
                           zFract="0.4342655"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.20264"
                           xFract="0.60879129"
                           y3="0.09339"
                           yFract="0.02082219"
                           z3="9.30132"
                           zFract="0.4291562"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 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="1.00676"
                           xFract="0.14028989"
                           y3="0.48933"
                           yFract="0.10910076"
                           z3="5.41428"
                           zFract="0.25155883"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35826"
                           xFract="0.14827228"
                           y3="2.77005"
                           yFract="0.61760889"
                           z3="5.49703"
                           zFract="0.24775164"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61204"
                           xFract="0.63812436"
                           y3="0.54193"
                           yFract="0.12082843"
                           z3="5.50963"
                           zFract="0.24844913"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9095"
                           xFract="0.64220303"
                           y3="2.76373"
                           yFract="0.61619979"
                           z3="5.67863"
                           zFract="0.24896292"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12726"
                           xFract="0.28359849"
                           y3="1.14947"
                           yFract="0.25628523"
                           z3="7.51741"
                           zFract="0.34638483"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47684"
                           xFract="0.30378415"
                           y3="3.31697"
                           yFract="0.73954989"
                           z3="7.89253"
                           zFract="0.35655739"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70044"
                           xFract="0.78945195"
                           y3="1.07399"
                           yFract="0.23945625"
                           z3="7.77869"
                           zFract="0.35140519"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08949"
                           xFract="0.80835001"
                           y3="3.32179"
                           yFract="0.74062455"
                           z3="7.75676"
                           zFract="0.342609"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.16031"
                           xFract="0.26648807"
                           y3="3.10179"
                           yFract="0.69157347"
                           z3="10.17113"
                           zFract="0.46526517"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.83505"
                           xFract="0.94349045"
                           y3="1.66208"
                           yFract="0.37057648"
                           z3="9.60326"
                           zFract="0.43317681"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.21863"
                           xFract="0.60560428"
                           y3="0.14992"
                           yFract="0.03342608"
                           z3="9.2752"
                           zFract="0.4277841"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.00762"
                           xFract="0.14054944"
                           y3="0.48849"
                           yFract="0.10891347"
                           z3="5.40149"
                           zFract="0.25095471"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35543"
                           xFract="0.14800837"
                           y3="2.7675"
                           yFract="0.61704035"
                           z3="5.51493"
                           zFract="0.24860804"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61273"
                           xFract="0.6392551"
                           y3="0.53295"
                           yFract="0.11882625"
                           z3="5.51895"
                           zFract="0.24890157"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89861"
                           xFract="0.64113944"
                           y3="2.75435"
                           yFract="0.61410843"
                           z3="5.6850"
                           zFract="0.24931036"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12709"
                           xFract="0.28503053"
                           y3="1.13628"
                           yFract="0.25334439"
                           z3="7.51323"
                           zFract="0.34621026"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4709"
                           xFract="0.30251139"
                           y3="3.31809"
                           yFract="0.7397996"
                           z3="7.90378"
                           zFract="0.35710309"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70897"
                           xFract="0.79122766"
                           y3="1.07285"
                           yFract="0.23920207"
                           z3="7.75414"
                           zFract="0.35022496"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07936"
                           xFract="0.80762882"
                           y3="3.31065"
                           yFract="0.73814079"
                           z3="7.77568"
                           zFract="0.34354891"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.17668"
                           xFract="0.26657422"
                           y3="3.12951"
                           yFract="0.69775391"
                           z3="10.18692"
                           zFract="0.46591613"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.84551"
                           xFract="0.94242737"
                           y3="1.68986"
                           yFract="0.3767703"
                           z3="9.59403"
                           zFract="0.43266504"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.22663"
                           xFract="0.60465979"
                           y3="0.17235"
                           yFract="0.03842707"
                           z3="9.27552"
                           zFract="0.42773865"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.0102"
                           xFract="0.14132811"
                           y3="0.48597"
                           yFract="0.10835162"
                           z3="5.36311"
                           zFract="0.24914187"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34694"
                           xFract="0.14721885"
                           y3="2.75983"
                           yFract="0.61533025"
                           z3="5.56861"
                           zFract="0.25117634"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6148"
                           xFract="0.64264731"
                           y3="0.50601"
                           yFract="0.11281972"
                           z3="5.54693"
                           zFract="0.25025984"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86593"
                           xFract="0.63794896"
                           y3="2.72619"
                           yFract="0.60782989"
                           z3="5.70413"
                           zFract="0.25035366"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12659"
                           xFract="0.28932971"
                           y3="1.0967"
                           yFract="0.24451966"
                           z3="7.50068"
                           zFract="0.34568608"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45307"
                           xFract="0.29869116"
                           y3="3.32145"
                           yFract="0.74054875"
                           z3="7.93754"
                           zFract="0.3587407"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73456"
                           xFract="0.79655367"
                           y3="1.06944"
                           yFract="0.23844178"
                           z3="7.68051"
                           zFract="0.34668519"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04896"
                           xFract="0.80546221"
                           y3="3.27724"
                           yFract="0.73069171"
                           z3="7.83241"
                           zFract="0.34636722"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.22581"
                           xFract="0.26683655"
                           y3="3.21267"
                           yFract="0.71629522"
                           z3="10.23429"
                           zFract="0.46786895"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.87688"
                           xFract="0.93923839"
                           y3="1.77318"
                           yFract="0.39534728"
                           z3="9.56635"
                           zFract="0.43113027"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.25063"
                           xFract="0.60182408"
                           y3="0.23966"
                           yFract="0.05343447"
                           z3="9.2765"
                           zFract="0.42760318"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.00944"
                           xFract="0.14109899"
                           y3="0.48671"
                           yFract="0.10851661"
                           z3="5.37444"
                           zFract="0.24967703"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34944"
                           xFract="0.14745117"
                           y3="2.76209"
                           yFract="0.61583414"
                           z3="5.55277"
                           zFract="0.2504185"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61419"
                           xFract="0.64164643"
                           y3="0.51396"
                           yFract="0.11459225"
                           z3="5.53867"
                           zFract="0.24985886"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87557"
                           xFract="0.63888973"
                           y3="2.7345"
                           yFract="0.60968268"
                           z3="5.69849"
                           zFract="0.25004604"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12674"
                           xFract="0.2880615"
                           y3="1.10838"
                           yFract="0.24712382"
                           z3="7.50439"
                           zFract="0.34584106"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45833"
                           xFract="0.29981802"
                           y3="3.32046"
                           yFract="0.74032802"
                           z3="7.92758"
                           zFract="0.35825756"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72701"
                           xFract="0.79498186"
                           y3="1.07045"
                           yFract="0.23866697"
                           z3="7.70224"
                           zFract="0.34772985"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05793"
                           xFract="0.80610129"
                           y3="3.2871"
                           yFract="0.73289009"
                           z3="7.81567"
                           zFract="0.34553559"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.21131"
                           xFract="0.26675874"
                           y3="3.18813"
                           yFract="0.71082379"
                           z3="10.22031"
                           zFract="0.46729263"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.86762"
                           xFract="0.94017919"
                           y3="1.74859"
                           yFract="0.38986471"
                           z3="9.57452"
                           zFract="0.43158327"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.24354"
                           xFract="0.60265908"
                           y3="0.2198"
                           yFract="0.04900649"
                           z3="9.27621"
                           zFract="0.42764314"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.01894"
                           xFract="0.1427346"
                           y3="0.48852"
                           yFract="0.10892016"
                           z3="5.36382"
                           zFract="0.24914587"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34376"
                           xFract="0.14661295"
                           y3="2.75975"
                           yFract="0.61531241"
                           z3="5.55735"
                           zFract="0.25065474"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60487"
                           xFract="0.64201032"
                           y3="0.49446"
                           yFract="0.11024454"
                           z3="5.53289"
                           zFract="0.2496458"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87364"
                           xFract="0.63782469"
                           y3="2.74073"
                           yFract="0.61107172"
                           z3="5.70333"
                           zFract="0.25026941"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13933"
                           xFract="0.29175607"
                           y3="1.09703"
                           yFract="0.24459323"
                           z3="7.4980"
                           zFract="0.34552241"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44615"
                           xFract="0.29746216"
                           y3="3.32047"
                           yFract="0.74033025"
                           z3="7.94126"
                           zFract="0.3589377"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72982"
                           xFract="0.7956284"
                           y3="1.06952"
                           yFract="0.23845962"
                           z3="7.68074"
                           zFract="0.34670958"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04563"
                           xFract="0.80212738"
                           y3="3.30147"
                           yFract="0.73609402"
                           z3="7.8275"
                           zFract="0.34610486"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.22426"
                           xFract="0.26672014"
                           y3="3.21102"
                           yFract="0.71592733"
                           z3="10.2363"
                           zFract="0.46797095"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.86558"
                           xFract="0.93921505"
                           y3="1.75372"
                           yFract="0.39100849"
                           z3="9.56216"
                           zFract="0.43099782"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.26994"
                           xFract="0.60468432"
                           y3="0.24752"
                           yFract="0.05518693"
                           z3="9.29559"
                           zFract="0.42843442"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.02798"
                           xFract="0.14429016"
                           y3="0.49025"
                           yFract="0.10930588"
                           z3="5.3537"
                           zFract="0.24863974"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33834"
                           xFract="0.14581277"
                           y3="2.75752"
                           yFract="0.61481521"
                           z3="5.56172"
                           zFract="0.25088015"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.5960"
                           xFract="0.64235791"
                           y3="0.47589"
                           yFract="0.10610418"
                           z3="5.52738"
                           zFract="0.24944261"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87179"
                           xFract="0.63680843"
                           y3="2.74666"
                           yFract="0.61239387"
                           z3="5.70795"
                           zFract="0.25048267"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15133"
                           xFract="0.2952766"
                           y3="1.08622"
                           yFract="0.24218304"
                           z3="7.49192"
                           zFract="0.34521916"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43455"
                           xFract="0.29521844"
                           y3="3.32048"
                           yFract="0.74033248"
                           z3="7.95429"
                           zFract="0.35958551"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7325"
                           xFract="0.79624426"
                           y3="1.06864"
                           yFract="0.23826341"
                           z3="7.66026"
                           zFract="0.34573769"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03391"
                           xFract="0.79834224"
                           y3="3.31515"
                           yFract="0.7391441"
                           z3="7.83878"
                           zFract="0.34664768"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.23659"
                           xFract="0.26668384"
                           y3="3.23281"
                           yFract="0.72078562"
                           z3="10.25153"
                           zFract="0.46861707"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.86363"
                           xFract="0.93829496"
                           y3="1.75861"
                           yFract="0.39209876"
                           z3="9.55038"
                           zFract="0.43043986"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.29509"
                           xFract="0.60661561"
                           y3="0.27391"
                           yFract="0.06107083"
                           z3="9.31404"
                           zFract="0.42918769"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.02418"
                           xFract="0.14323453"
                           y3="0.49314"
                           yFract="0.10995024"
                           z3="5.35335"
                           zFract="0.24862938"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33909"
                           xFract="0.14598776"
                           y3="2.75725"
                           yFract="0.61475501"
                           z3="5.55916"
                           zFract="0.25075773"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60133"
                           xFract="0.64350942"
                           y3="0.4748"
                           yFract="0.10586116"
                           z3="5.51045"
                           zFract="0.24863081"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86844"
                           xFract="0.63613301"
                           y3="2.74691"
                           yFract="0.61244961"
                           z3="5.70604"
                           zFract="0.25040186"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1533"
                           xFract="0.2953265"
                           y3="1.0892"
                           yFract="0.24284746"
                           z3="7.50266"
                           zFract="0.34571489"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42519"
                           xFract="0.29362878"
                           y3="3.3185"
                           yFract="0.73989102"
                           z3="7.96492"
                           zFract="0.36011703"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73715"
                           xFract="0.79651685"
                           y3="1.07428"
                           yFract="0.2395209"
                           z3="7.64967"
                           zFract="0.34521554"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02933"
                           xFract="0.79573977"
                           y3="3.33061"
                           yFract="0.74259106"
                           z3="7.84867"
                           zFract="0.34710139"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.24193"
                           xFract="0.26654784"
                           y3="3.24333"
                           yFract="0.72313115"
                           z3="10.26564"
                           zFract="0.46924937"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.88064"
                           xFract="0.94129139"
                           y3="1.76124"
                           yFract="0.39268515"
                           z3="9.52822"
                           zFract="0.42934155"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.30568"
                           xFract="0.60724137"
                           y3="0.28671"
                           yFract="0.06392471"
                           z3="9.32895"
                           zFract="0.42983875"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.02264"
                           xFract="0.14280687"
                           y3="0.49431"
                           yFract="0.1102111"
                           z3="5.35321"
                           zFract="0.24862527"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3394"
                           xFract="0.14605991"
                           y3="2.75714"
                           yFract="0.61473049"
                           z3="5.55812"
                           zFract="0.25070799"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60348"
                           xFract="0.64397394"
                           y3="0.47436"
                           yFract="0.10576306"
                           z3="5.50359"
                           zFract="0.2483019"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86708"
                           xFract="0.63585898"
                           y3="2.74701"
                           yFract="0.61247191"
                           z3="5.70527"
                           zFract="0.25036932"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15409"
                           xFract="0.29534484"
                           y3="1.09041"
                           yFract="0.24311724"
                           z3="7.50702"
                           zFract="0.34591616"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4214"
                           xFract="0.29298491"
                           y3="3.3177"
                           yFract="0.73971265"
                           z3="7.96922"
                           zFract="0.36033204"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73903"
                           xFract="0.79662709"
                           y3="1.07656"
                           yFract="0.24002925"
                           z3="7.64539"
                           zFract="0.34500451"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02747"
                           xFract="0.79468381"
                           y3="3.33688"
                           yFract="0.74398901"
                           z3="7.85269"
                           zFract="0.34728582"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.2441"
                           xFract="0.26649313"
                           y3="3.2476"
                           yFract="0.72408319"
                           z3="10.27135"
                           zFract="0.46950521"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.88753"
                           xFract="0.94250571"
                           y3="1.7623"
                           yFract="0.39292148"
                           z3="9.51924"
                           zFract="0.42889649"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.30997"
                           xFract="0.60749434"
                           y3="0.2919"
                           yFract="0.06508187"
                           z3="9.3350"
                           zFract="0.43010296"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.0221"
                           xFract="0.1425281"
                           y3="0.49588"
                           yFract="0.11056114"
                           z3="5.36036"
                           zFract="0.24896132"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33882"
                           xFract="0.14599109"
                           y3="2.75675"
                           yFract="0.61464353"
                           z3="5.5603"
                           zFract="0.2508131"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60672"
                           xFract="0.64346749"
                           y3="0.48456"
                           yFract="0.10803724"
                           z3="5.50121"
                           zFract="0.2481633"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86736"
                           xFract="0.63554993"
                           y3="2.75028"
                           yFract="0.61320098"
                           z3="5.70515"
                           zFract="0.25035739"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16218"
                           xFract="0.2965768"
                           y3="1.0934"
                           yFract="0.24378389"
                           z3="7.50492"
                           zFract="0.34578881"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41895"
                           xFract="0.29231579"
                           y3="3.31946"
                           yFract="0.74010506"
                           z3="7.97921"
                           zFract="0.3608072"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73316"
                           xFract="0.79483365"
                           y3="1.08249"
                           yFract="0.2413514"
                           z3="7.63998"
                           zFract="0.34475646"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02659"
                           xFract="0.79211141"
                           y3="3.35851"
                           yFract="0.74881163"
                           z3="7.84623"
                           zFract="0.34694765"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.24917"
                           xFract="0.26707793"
                           y3="3.25116"
                           yFract="0.72487693"
                           z3="10.28442"
                           zFract="0.47010088"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.90106"
                           xFract="0.94413299"
                           y3="1.7712"
                           yFract="0.39490582"
                           z3="9.50926"
                           zFract="0.42837204"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.31849"
                           xFract="0.60907598"
                           y3="0.29249"
                           yFract="0.06521342"
                           z3="9.34447"
                           zFract="0.4305239"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.02185"
                           xFract="0.14239758"
                           y3="0.49662"
                           yFract="0.11072613"
                           z3="5.36372"
                           zFract="0.24911923"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33855"
                           xFract="0.14595999"
                           y3="2.75656"
                           yFract="0.61460117"
                           z3="5.56133"
                           zFract="0.25086276"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60824"
                           xFract="0.64322936"
                           y3="0.48935"
                           yFract="0.10910522"
                           z3="5.5001"
                           zFract="0.24809857"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86749"
                           xFract="0.63540403"
                           y3="2.75182"
                           yFract="0.61354434"
                           z3="5.70509"
                           zFract="0.25035161"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16597"
                           xFract="0.29715292"
                           y3="1.09481"
                           yFract="0.24409826"
                           z3="7.50393"
                           zFract="0.34572884"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4178"
                           xFract="0.29200128"
                           y3="3.32029"
                           yFract="0.74029011"
                           z3="7.98389"
                           zFract="0.36102979"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73041"
                           xFract="0.79399213"
                           y3="1.08528"
                           yFract="0.24197346"
                           z3="7.63744"
                           zFract="0.34463998"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02618"
                           xFract="0.79090375"
                           y3="3.36867"
                           yFract="0.75107689"
                           z3="7.84319"
                           zFract="0.34678853"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.25155"
                           xFract="0.26735258"
                           y3="3.25283"
                           yFract="0.72524927"
                           z3="10.29055"
                           zFract="0.47038025"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.90741"
                           xFract="0.94489639"
                           y3="1.77538"
                           yFract="0.39583779"
                           z3="9.50457"
                           zFract="0.4281256"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.32249"
                           xFract="0.6098182"
                           y3="0.29277"
                           yFract="0.06527585"
                           z3="9.34892"
                           zFract="0.43072171"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.02475"
                           xFract="0.14311928"
                           y3="0.49517"
                           yFract="0.11040284"
                           z3="5.36855"
                           zFract="0.24934102"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3365"
                           xFract="0.14495171"
                           y3="2.76207"
                           yFract="0.61582968"
                           z3="5.56448"
                           zFract="0.25100799"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60746"
                           xFract="0.64181912"
                           y3="0.50069"
                           yFract="0.11163358"
                           z3="5.49977"
                           zFract="0.24806633"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87164"
                           xFract="0.63516347"
                           y3="2.76121"
                           yFract="0.61563793"
                           z3="5.70479"
                           zFract="0.25030981"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16901"
                           xFract="0.29688657"
                           y3="1.1025"
                           yFract="0.24581282"
                           z3="7.50076"
                           zFract="0.34555776"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4204"
                           xFract="0.29150326"
                           y3="3.3293"
                           yFract="0.74229898"
                           z3="7.99821"
                           zFract="0.36168242"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7312"
                           xFract="0.7925389"
                           y3="1.09974"
                           yFract="0.24519745"
                           z3="7.64933"
                           zFract="0.34517415"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02746"
                           xFract="0.79015276"
                           y3="3.37766"
                           yFract="0.7530813"
                           z3="7.82962"
                           zFract="0.34613"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.26124"
                           xFract="0.26925592"
                           y3="3.25256"
                           yFract="0.72518907"
                           z3="10.30163"
                           zFract="0.47087515"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.91277"
                           xFract="0.94478092"
                           y3="1.78575"
                           yFract="0.39814988"
                           z3="9.49051"
                           zFract="0.42742989"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.33274"
                           xFract="0.61165544"
                           y3="0.29407"
                           yFract="0.06556569"
                           z3="9.35406"
                           zFract="0.43093231"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.02571"
                           xFract="0.14335707"
                           y3="0.4947"
                           yFract="0.11029805"
                           z3="5.37014"
                           zFract="0.249414"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33583"
                           xFract="0.14462116"
                           y3="2.76388"
                           yFract="0.61623323"
                           z3="5.56552"
                           zFract="0.25105594"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60721"
                           xFract="0.64135653"
                           y3="0.50442"
                           yFract="0.11246522"
                           z3="5.49967"
                           zFract="0.2480561"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87301"
                           xFract="0.63508404"
                           y3="2.76431"
                           yFract="0.61632911"
                           z3="5.70469"
                           zFract="0.25029597"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17001"
                           xFract="0.2967978"
                           y3="1.10504"
                           yFract="0.24637914"
                           z3="7.49971"
                           zFract="0.34550113"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42126"
                           xFract="0.29133967"
                           y3="3.33227"
                           yFract="0.74296117"
                           z3="8.00293"
                           zFract="0.36189753"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73146"
                           xFract="0.7920594"
                           y3="1.10451"
                           yFract="0.24626097"
                           z3="7.65325"
                           zFract="0.34535026"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02789"
                           xFract="0.78990715"
                           y3="3.38062"
                           yFract="0.75374126"
                           z3="7.82514"
                           zFract="0.34591259"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.26444"
                           xFract="0.26988457"
                           y3="3.25247"
                           yFract="0.725169"
                           z3="10.30528"
                           zFract="0.47103817"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.91453"
                           xFract="0.94474135"
                           y3="1.78917"
                           yFract="0.3989124"
                           z3="9.48587"
                           zFract="0.42720033"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.33612"
                           xFract="0.61226113"
                           y3="0.2945"
                           yFract="0.06566157"
                           z3="9.35576"
                           zFract="0.43100199"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.02329"
                           xFract="0.14277704"
                           y3="0.49571"
                           yFract="0.11052324"
                           z3="5.37206"
                           zFract="0.24950982"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3383"
                           xFract="0.14389144"
                           y3="2.77475"
                           yFract="0.6186568"
                           z3="5.56205"
                           zFract="0.25086705"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61115"
                           xFract="0.64057337"
                           y3="0.51833"
                           yFract="0.11556658"
                           z3="5.50213"
                           zFract="0.24813749"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87484"
                           xFract="0.63469261"
                           y3="2.77102"
                           yFract="0.61782516"
                           z3="5.70035"
                           zFract="0.25007485"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17814"
                           xFract="0.29740777"
                           y3="1.1137"
                           yFract="0.24830997"
                           z3="7.50166"
                           zFract="0.34555515"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42517"
                           xFract="0.29030193"
                           y3="3.34842"
                           yFract="0.74656196"
                           z3="8.02051"
                           zFract="0.36268816"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72955"
                           xFract="0.79023966"
                           y3="1.11757"
                           yFract="0.24917282"
                           z3="7.65813"
                           zFract="0.34556405"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03308"
                           xFract="0.78961665"
                           y3="3.39227"
                           yFract="0.75633874"
                           z3="7.81574"
                           zFract="0.34543495"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.27693"
                           xFract="0.27217597"
                           y3="3.25358"
                           yFract="0.72541649"
                           z3="10.31818"
                           zFract="0.4716085"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.92497"
                           xFract="0.94559688"
                           y3="1.79964"
                           yFract="0.40124679"
                           z3="9.48619"
                           zFract="0.4271678"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.33964"
                           xFract="0.61253072"
                           y3="0.2982"
                           yFract="0.06648652"
                           z3="9.35121"
                           zFract="0.43077112"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.02222"
                           xFract="0.1425202"
                           y3="0.49616"
                           yFract="0.11062357"
                           z3="5.37292"
                           zFract="0.24955271"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3394"
                           xFract="0.14356989"
                           y3="2.77956"
                           yFract="0.61972924"
                           z3="5.56052"
                           zFract="0.2507837"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6129"
                           xFract="0.64022866"
                           y3="0.52448"
                           yFract="0.11693779"
                           z3="5.50322"
                           zFract="0.24817356"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87565"
                           xFract="0.63451935"
                           y3="2.77399"
                           yFract="0.61848735"
                           z3="5.69842"
                           zFract="0.24997655"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18174"
                           xFract="0.29767727"
                           y3="1.11754"
                           yFract="0.24916613"
                           z3="7.50252"
                           zFract="0.34557889"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4269"
                           xFract="0.2898423"
                           y3="3.35557"
                           yFract="0.74815613"
                           z3="8.02829"
                           zFract="0.36303805"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72871"
                           xFract="0.78943533"
                           y3="1.12335"
                           yFract="0.25046153"
                           z3="7.66028"
                           zFract="0.3456582"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03537"
                           xFract="0.7894863"
                           y3="3.39743"
                           yFract="0.75748921"
                           z3="7.81158"
                           zFract="0.34522358"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.28245"
                           xFract="0.27318762"
                           y3="3.25408"
                           yFract="0.72552797"
                           z3="10.32389"
                           zFract="0.47186096"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9296"
                           xFract="0.94597778"
                           y3="1.80427"
                           yFract="0.40227909"
                           z3="9.48632"
                           zFract="0.42715284"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.34119"
                           xFract="0.61264935"
                           y3="0.29983"
                           yFract="0.06684994"
                           z3="9.3492"
                           zFract="0.43066916"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.02322"
                           xFract="0.14142521"
                           y3="0.50776"
                           yFract="0.1132099"
                           z3="5.37742"
                           zFract="0.24974262"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3432"
                           xFract="0.1435582"
                           y3="2.78628"
                           yFract="0.62122753"
                           z3="5.55418"
                           zFract="0.25046259"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61455"
                           xFract="0.63960696"
                           y3="0.53295"
                           yFract="0.11882625"
                           z3="5.50063"
                           zFract="0.24803254"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87813"
                           xFract="0.63440684"
                           y3="2.77932"
                           yFract="0.61967573"
                           z3="5.69599"
                           zFract="0.24984592"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18319"
                           xFract="0.29603844"
                           y3="1.13482"
                           yFract="0.25301887"
                           z3="7.50076"
                           zFract="0.34546287"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43035"
                           xFract="0.28864566"
                           y3="3.37235"
                           yFract="0.75189739"
                           z3="8.04094"
                           zFract="0.36359652"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73787"
                           xFract="0.78947143"
                           y3="1.13897"
                           yFract="0.25394415"
                           z3="7.65696"
                           zFract="0.34544914"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04295"
                           xFract="0.79057301"
                           y3="3.40084"
                           yFract="0.7582495"
                           z3="7.81213"
                           zFract="0.34522195"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.28981"
                           xFract="0.27407853"
                           y3="3.25887"
                           yFract="0.72659594"
                           z3="10.33791"
                           zFract="0.47249276"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.93773"
                           xFract="0.94680432"
                           y3="1.81098"
                           yFract="0.40377515"
                           z3="9.49377"
                           zFract="0.42746944"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.34623"
                           xFract="0.61288516"
                           y3="0.30648"
                           yFract="0.06833262"
                           z3="9.34624"
                           zFract="0.43050395"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.02378"
                           xFract="0.14080491"
                           y3="0.51432"
                           yFract="0.11467252"
                           z3="5.37996"
                           zFract="0.24984981"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34535"
                           xFract="0.14355293"
                           y3="2.79007"
                           yFract="0.62207254"
                           z3="5.55061"
                           zFract="0.25028173"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61549"
                           xFract="0.63925781"
                           y3="0.53773"
                           yFract="0.119892"
                           z3="5.49916"
                           zFract="0.24795253"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87953"
                           xFract="0.63434209"
                           y3="2.78234"
                           yFract="0.62034907"
                           z3="5.69462"
                           zFract="0.24977224"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1840"
                           xFract="0.29511107"
                           y3="1.14458"
                           yFract="0.25519496"
                           z3="7.49976"
                           zFract="0.34539708"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4323"
                           xFract="0.28796978"
                           y3="3.38183"
                           yFract="0.75401104"
                           z3="8.04808"
                           zFract="0.3639117"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74304"
                           xFract="0.78949026"
                           y3="1.1478"
                           yFract="0.25591289"
                           z3="7.65508"
                           zFract="0.34533084"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04723"
                           xFract="0.79118611"
                           y3="3.40277"
                           yFract="0.75867981"
                           z3="7.81243"
                           zFract="0.34522052"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.29397"
                           xFract="0.2745818"
                           y3="3.26158"
                           yFract="0.72720016"
                           z3="10.34583"
                           zFract="0.47284966"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.94232"
                           xFract="0.94727077"
                           y3="1.81477"
                           yFract="0.40462017"
                           z3="9.49797"
                           zFract="0.42764789"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.34908"
                           xFract="0.61301856"
                           y3="0.31024"
                           yFract="0.06917095"
                           z3="9.34457"
                           zFract="0.4304107"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.02742"
                           xFract="0.14062124"
                           y3="0.52231"
                           yFract="0.11645396"
                           z3="5.37938"
                           zFract="0.24979862"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34801"
                           xFract="0.14334306"
                           y3="2.79659"
                           yFract="0.62352624"
                           z3="5.54811"
                           zFract="0.25014529"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61576"
                           xFract="0.63909566"
                           y3="0.53966"
                           yFract="0.12032231"
                           z3="5.49915"
                           zFract="0.24794806"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8817"
                           xFract="0.63384758"
                           y3="2.79057"
                           yFract="0.62218402"
                           z3="5.69483"
                           zFract="0.24976214"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19099"
                           xFract="0.29512192"
                           y3="1.15665"
                           yFract="0.25788608"
                           z3="7.49965"
                           zFract="0.34535156"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43676"
                           xFract="0.28753593"
                           y3="3.3935"
                           yFract="0.75661298"
                           z3="8.05597"
                           zFract="0.36425135"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74589"
                           xFract="0.78888954"
                           y3="1.15817"
                           yFract="0.25822498"
                           z3="7.65523"
                           zFract="0.34531236"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05282"
                           xFract="0.79136388"
                           y3="3.4109"
                           yFract="0.76049247"
                           z3="7.8157"
                           zFract="0.34534499"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.29766"
                           xFract="0.2745544"
                           y3="3.26825"
                           yFract="0.7286873"
                           z3="10.35584"
                           zFract="0.47329984"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.94457"
                           xFract="0.94733592"
                           y3="1.8181"
                           yFract="0.40536262"
                           z3="9.50548"
                           zFract="0.42798993"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.35662"
                           xFract="0.61350669"
                           y3="0.31897"
                           yFract="0.07111738"
                           z3="9.33732"
                           zFract="0.43003253"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.02994"
                           xFract="0.14049536"
                           y3="0.52783"
                           yFract="0.1176847"
                           z3="5.37899"
                           zFract="0.24976374"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34984"
                           xFract="0.14319708"
                           y3="2.80109"
                           yFract="0.62452956"
                           z3="5.54638"
                           zFract="0.25005092"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61594"
                           xFract="0.63898163"
                           y3="0.5410"
                           yFract="0.12062108"
                           z3="5.49914"
                           zFract="0.24794483"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8832"
                           xFract="0.63350563"
                           y3="2.79626"
                           yFract="0.62345266"
                           z3="5.69498"
                           zFract="0.24975538"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19581"
                           xFract="0.29512751"
                           y3="1.16499"
                           yFract="0.25974556"
                           z3="7.49958"
                           zFract="0.34532043"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43983"
                           xFract="0.28723429"
                           y3="3.40156"
                           yFract="0.75841003"
                           z3="8.06142"
                           zFract="0.364486"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74786"
                           xFract="0.78847408"
                           y3="1.16534"
                           yFract="0.25982359"
                           z3="7.65533"
                           zFract="0.34529942"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05669"
                           xFract="0.791489"
                           y3="3.41651"
                           yFract="0.76174328"
                           z3="7.81795"
                           zFract="0.34543054"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3002"
                           xFract="0.27453235"
                           y3="3.27287"
                           yFract="0.72971738"
                           z3="10.36276"
                           zFract="0.47361107"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.94613"
                           xFract="0.94738207"
                           y3="1.8204"
                           yFract="0.40587543"
                           z3="9.51067"
                           zFract="0.4282263"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.36184"
                           xFract="0.61384505"
                           y3="0.32501"
                           yFract="0.07246406"
                           z3="9.3323"
                           zFract="0.42977069"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.03497"
                           xFract="0.14024168"
                           y3="0.53887"
                           yFract="0.12014617"
                           z3="5.37819"
                           zFract="0.24969306"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3535"
                           xFract="0.1429051"
                           y3="2.81009"
                           yFract="0.62653619"
                           z3="5.54293"
                           zFract="0.24986267"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61632"
                           xFract="0.63875967"
                           y3="0.54366"
                           yFract="0.12121415"
                           z3="5.49912"
                           zFract="0.24793835"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88619"
                           xFract="0.63281979"
                           y3="2.80764"
                           yFract="0.62598994"
                           z3="5.69527"
                           zFract="0.24974142"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20545"
                           xFract="0.29513868"
                           y3="1.18167"
                           yFract="0.26346452"
                           z3="7.49942"
                           zFract="0.34525721"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44599"
                           xFract="0.28663487"
                           y3="3.41768"
                           yFract="0.76200414"
                           z3="8.07231"
                           zFract="0.36495476"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7518"
                           xFract="0.78764427"
                           y3="1.17967"
                           yFract="0.2630186"
                           z3="7.65553"
                           zFract="0.34527355"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06441"
                           xFract="0.79173428"
                           y3="3.42774"
                           yFract="0.76424711"
                           z3="7.82246"
                           zFract="0.34560215"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3053"
                           xFract="0.27449433"
                           y3="3.28209"
                           yFract="0.73177306"
                           z3="10.37659"
                           zFract="0.47423303"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.94925"
                           xFract="0.94747437"
                           y3="1.8250"
                           yFract="0.40690104"
                           z3="9.52104"
                           zFract="0.42869855"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.37226"
                           xFract="0.61451902"
                           y3="0.33708"
                           yFract="0.07515518"
                           z3="9.32228"
                           zFract="0.42924803"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.03205"
                           xFract="0.14038907"
                           y3="0.53246"
                           yFract="0.118717"
                           z3="5.37865"
                           zFract="0.24973388"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35137"
                           xFract="0.14307417"
                           y3="2.80486"
                           yFract="0.62537011"
                           z3="5.54493"
                           zFract="0.24997185"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6161"
                           xFract="0.63888929"
                           y3="0.54211"
                           yFract="0.12086856"
                           z3="5.49913"
                           zFract="0.24794204"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88445"
                           xFract="0.63321752"
                           y3="2.80103"
                           yFract="0.62451618"
                           z3="5.6951"
                           zFract="0.24974946"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19985"
                           xFract="0.29513223"
                           y3="1.17198"
                           yFract="0.26130405"
                           z3="7.49951"
                           zFract="0.3452938"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44241"
                           xFract="0.28698341"
                           y3="3.40831"
                           yFract="0.75991501"
                           z3="8.06598"
                           zFract="0.36468228"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74951"
                           xFract="0.78812559"
                           y3="1.17135"
                           yFract="0.26116358"
                           z3="7.65541"
                           zFract="0.34528839"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05993"
                           xFract="0.79159229"
                           y3="3.42122"
                           yFract="0.76279341"
                           z3="7.81984"
                           zFract="0.34550244"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.30234"
                           xFract="0.27451737"
                           y3="3.27673"
                           yFract="0.730578"
                           z3="10.36855"
                           zFract="0.47387144"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.94744"
                           xFract="0.94742098"
                           y3="1.82233"
                           yFract="0.40630574"
                           z3="9.51501"
                           zFract="0.42842392"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.36621"
                           xFract="0.61412792"
                           y3="0.33007"
                           yFract="0.07359223"
                           z3="9.3281"
                           zFract="0.4295516"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.03578"
                           xFract="0.14015616"
                           y3="0.54105"
                           yFract="0.12063222"
                           z3="5.37659"
                           zFract="0.24961165"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3545"
                           xFract="0.14270527"
                           y3="2.81363"
                           yFract="0.62732547"
                           z3="5.54792"
                           zFract="0.25008915"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62049"
                           xFract="0.6392982"
                           y3="0.54607"
                           yFract="0.12175148"
                           z3="5.50202"
                           zFract="0.24805902"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88625"
                           xFract="0.63245156"
                           y3="2.81106"
                           yFract="0.62675246"
                           z3="5.69972"
                           zFract="0.24994535"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20424"
                           xFract="0.29416064"
                           y3="1.18837"
                           yFract="0.26495835"
                           z3="7.50096"
                           zFract="0.34532212"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44997"
                           xFract="0.28700561"
                           y3="3.42127"
                           yFract="0.76280456"
                           z3="8.07567"
                           zFract="0.3650957"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7583"
                           xFract="0.78801686"
                           y3="1.18763"
                           yFract="0.26479336"
                           z3="7.65444"
                           zFract="0.34519011"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06515"
                           xFract="0.79189955"
                           y3="3.42754"
                           yFract="0.76420252"
                           z3="7.82231"
                           zFract="0.34559328"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.30638"
                           xFract="0.27398122"
                           y3="3.28859"
                           yFract="0.7332223"
                           z3="10.37693"
                           zFract="0.47423509"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9537"
                           xFract="0.94777382"
                           y3="1.83005"
                           yFract="0.40802699"
                           z3="9.51788"
                           zFract="0.42852829"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.37363"
                           xFract="0.61426077"
                           y3="0.34179"
                           yFract="0.07620532"
                           z3="9.32451"
                           zFract="0.42934135"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.03766"
                           xFract="0.14003872"
                           y3="0.54538"
                           yFract="0.12159764"
                           z3="5.37555"
                           zFract="0.24954996"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35607"
                           xFract="0.14251679"
                           y3="2.81806"
                           yFract="0.62831318"
                           z3="5.54942"
                           zFract="0.25014794"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6227"
                           xFract="0.63950444"
                           y3="0.54806"
                           yFract="0.12219517"
                           z3="5.50348"
                           zFract="0.24811816"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88716"
                           xFract="0.63206551"
                           y3="2.81612"
                           yFract="0.62788064"
                           z3="5.70204"
                           zFract="0.25004366"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20645"
                           xFract="0.29366941"
                           y3="1.19664"
                           yFract="0.26680223"
                           z3="7.50169"
                           zFract="0.34533635"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45379"
                           xFract="0.28701889"
                           y3="3.4278"
                           yFract="0.76426049"
                           z3="8.08055"
                           zFract="0.36530387"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76274"
                           xFract="0.78796453"
                           y3="1.19583"
                           yFract="0.26662163"
                           z3="7.65395"
                           zFract="0.3451405"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06778"
                           xFract="0.79205483"
                           y3="3.43072"
                           yFract="0.76491153"
                           z3="7.82356"
                           zFract="0.34563932"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.30842"
                           xFract="0.27371257"
                           y3="3.29456"
                           yFract="0.73455337"
                           z3="10.38115"
                           zFract="0.47441821"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.95686"
                           xFract="0.94795271"
                           y3="1.83394"
                           yFract="0.4088943"
                           z3="9.51932"
                           zFract="0.42858057"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.37738"
                           xFract="0.61432938"
                           y3="0.3477"
                           yFract="0.07752301"
                           z3="9.3227"
                           zFract="0.42923532"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.04143"
                           xFract="0.13980577"
                           y3="0.55404"
                           yFract="0.12352847"
                           z3="5.37348"
                           zFract="0.24942701"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35922"
                           xFract="0.14214399"
                           y3="2.8269"
                           yFract="0.63028414"
                           z3="5.55243"
                           zFract="0.25026601"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62712"
                           xFract="0.63991693"
                           y3="0.55204"
                           yFract="0.12308255"
                           z3="5.50639"
                           zFract="0.24823597"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88898"
                           xFract="0.63129342"
                           y3="2.82624"
                           yFract="0.63013699"
                           z3="5.7067"
                           zFract="0.25024122"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21088"
                           xFract="0.29269"
                           y3="1.21317"
                           yFract="0.27048775"
                           z3="7.50316"
                           zFract="0.34536527"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46141"
                           xFract="0.28704158"
                           y3="3.44086"
                           yFract="0.76717234"
                           z3="8.09031"
                           zFract="0.36572025"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7716"
                           xFract="0.78785378"
                           y3="1.21225"
                           yFract="0.27028262"
                           z3="7.65298"
                           zFract="0.34504177"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07304"
                           xFract="0.79236427"
                           y3="3.43709"
                           yFract="0.76633178"
                           z3="7.82605"
                           zFract="0.3457309"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.31249"
                           xFract="0.27317223"
                           y3="3.30651"
                           yFract="0.73721773"
                           z3="10.38959"
                           zFract="0.47478445"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96317"
                           xFract="0.94830744"
                           y3="1.84173"
                           yFract="0.41063115"
                           z3="9.52221"
                           zFract="0.42868561"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.38486"
                           xFract="0.61446384"
                           y3="0.35951"
                           yFract="0.08015616"
                           z3="9.31908"
                           zFract="0.42902333"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.03904"
                           xFract="0.13995234"
                           y3="0.54856"
                           yFract="0.12230665"
                           z3="5.37479"
                           zFract="0.24950483"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35723"
                           xFract="0.1423801"
                           y3="2.82131"
                           yFract="0.6290378"
                           z3="5.55053"
                           zFract="0.2501915"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62432"
                           xFract="0.63965548"
                           y3="0.54952"
                           yFract="0.12252069"
                           z3="5.50455"
                           zFract="0.2481615"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88783"
                           xFract="0.63178189"
                           y3="2.81984"
                           yFract="0.62871005"
                           z3="5.70375"
                           zFract="0.25011614"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20808"
                           xFract="0.29331039"
                           y3="1.20271"
                           yFract="0.26815559"
                           z3="7.50223"
                           zFract="0.34534697"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45659"
                           xFract="0.28702711"
                           y3="3.4326"
                           yFract="0.76533069"
                           z3="8.08414"
                           zFract="0.36545704"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7660"
                           xFract="0.78792507"
                           y3="1.20186"
                           yFract="0.26796607"
                           z3="7.6536"
                           zFract="0.34510452"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06971"
                           xFract="0.79216807"
                           y3="3.43306"
                           yFract="0.76543325"
                           z3="7.82447"
                           zFract="0.34567275"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.30991"
                           xFract="0.27351307"
                           y3="3.29895"
                           yFract="0.73553216"
                           z3="10.38425"
                           zFract="0.47455274"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.95918"
                           xFract="0.9480836"
                           y3="1.8368"
                           yFract="0.40953196"
                           z3="9.52038"
                           zFract="0.42861907"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.38013"
                           xFract="0.61437902"
                           y3="0.35204"
                           yFract="0.07849065"
                           z3="9.32137"
                           zFract="0.42915743"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.04334"
                           xFract="0.13988516"
                           y3="0.55665"
                           yFract="0.12411039"
                           z3="5.37496"
                           zFract="0.24948693"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36133"
                           xFract="0.14253303"
                           y3="2.82707"
                           yFract="0.63032204"
                           z3="5.55478"
                           zFract="0.25037044"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63101"
                           xFract="0.63966497"
                           y3="0.56108"
                           yFract="0.1250981"
                           z3="5.50845"
                           zFract="0.24830677"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88817"
                           xFract="0.63110795"
                           y3="2.8265"
                           yFract="0.63019496"
                           z3="5.70628"
                           zFract="0.25022332"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2145"
                           xFract="0.29355089"
                           y3="1.21172"
                           yFract="0.27016445"
                           z3="7.50148"
                           zFract="0.34527804"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46375"
                           xFract="0.28707971"
                           y3="3.44459"
                           yFract="0.76800398"
                           z3="8.09324"
                           zFract="0.36584541"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77216"
                           xFract="0.7880409"
                           y3="1.21154"
                           yFract="0.27012432"
                           z3="7.65132"
                           zFract="0.34496307"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07446"
                           xFract="0.79157594"
                           y3="3.44666"
                           yFract="0.7684655"
                           z3="7.8264"
                           zFract="0.34572732"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3147"
                           xFract="0.27287425"
                           y3="3.31304"
                           yFract="0.73867366"
                           z3="10.38859"
                           zFract="0.47472001"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96686"
                           xFract="0.94791798"
                           y3="1.85166"
                           yFract="0.41284514"
                           z3="9.52222"
                           zFract="0.42865885"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.38436"
                           xFract="0.61406508"
                           y3="0.36223"
                           yFract="0.08076261"
                           z3="9.32339"
                           zFract="0.42922344"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.04534"
                           xFract="0.13985533"
                           y3="0.5604"
                           yFract="0.12494649"
                           z3="5.37504"
                           zFract="0.24947866"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36323"
                           xFract="0.14260271"
                           y3="2.82975"
                           yFract="0.63091957"
                           z3="5.55676"
                           zFract="0.25045383"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63411"
                           xFract="0.639669"
                           y3="0.56644"
                           yFract="0.12629316"
                           z3="5.51025"
                           zFract="0.24837375"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88832"
                           xFract="0.63079377"
                           y3="2.82959"
                           yFract="0.6308839"
                           z3="5.70745"
                           zFract="0.2502729"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21748"
                           xFract="0.29366277"
                           y3="1.2159"
                           yFract="0.27109643"
                           z3="7.50113"
                           zFract="0.34524595"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46707"
                           xFract="0.28710406"
                           y3="3.45015"
                           yFract="0.76924363"
                           z3="8.09746"
                           zFract="0.36602552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77502"
                           xFract="0.78809515"
                           y3="1.21603"
                           yFract="0.27112541"
                           z3="7.65026"
                           zFract="0.34489734"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07666"
                           xFract="0.79130046"
                           y3="3.45297"
                           yFract="0.76987238"
                           z3="7.82729"
                           zFract="0.3457524"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.31693"
                           xFract="0.27257903"
                           y3="3.31958"
                           yFract="0.74013181"
                           z3="10.3906"
                           zFract="0.47479743"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97042"
                           xFract="0.9478399"
                           y3="1.85856"
                           yFract="0.41438356"
                           z3="9.52307"
                           zFract="0.42867713"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.38633"
                           xFract="0.61391951"
                           y3="0.36697"
                           yFract="0.08181944"
                           z3="9.32433"
                           zFract="0.42925416"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.05092"
                           xFract="0.14040101"
                           y3="0.5652"
                           yFract="0.1260167"
                           z3="5.37656"
                           zFract="0.24952621"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36501"
                           xFract="0.14214163"
                           y3="2.8370"
                           yFract="0.63253603"
                           z3="5.55778"
                           zFract="0.25048468"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63875"
                           xFract="0.63949096"
                           y3="0.57612"
                           yFract="0.12845141"
                           z3="5.50703"
                           zFract="0.24819237"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89304"
                           xFract="0.63070894"
                           y3="2.83857"
                           yFract="0.63288608"
                           z3="5.70651"
                           zFract="0.25019996"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22307"
                           xFract="0.29421038"
                           y3="1.2207"
                           yFract="0.27216663"
                           z3="7.50323"
                           zFract="0.34532082"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47142"
                           xFract="0.28702767"
                           y3="3.45841"
                           yFract="0.77108528"
                           z3="8.1031"
                           zFract="0.3662651"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78057"
                           xFract="0.78867501"
                           y3="1.22047"
                           yFract="0.27211535"
                           z3="7.6576"
                           zFract="0.34521999"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08173"
                           xFract="0.79071688"
                           y3="3.46705"
                           yFract="0.77301165"
                           z3="7.82616"
                           zFract="0.34566098"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.32256"
                           xFract="0.27212704"
                           y3="3.33345"
                           yFract="0.74322426"
                           z3="10.39484"
                           zFract="0.47495793"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97405"
                           xFract="0.94675025"
                           y3="1.87469"
                           yFract="0.4179799"
                           z3="9.51828"
                           zFract="0.42841387"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.39144"
                           xFract="0.61321372"
                           y3="0.38222"
                           yFract="0.08521957"
                           z3="9.33146"
                           zFract="0.42955013"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.05628"
                           xFract="0.14092526"
                           y3="0.56981"
                           yFract="0.12704454"
                           z3="5.37802"
                           zFract="0.24957189"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36672"
                           xFract="0.14170034"
                           y3="2.84395"
                           yFract="0.6340856"
                           z3="5.55876"
                           zFract="0.25051435"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64321"
                           xFract="0.63932144"
                           y3="0.58541"
                           yFract="0.13052271"
                           z3="5.50394"
                           zFract="0.24801829"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89757"
                           xFract="0.63062625"
                           y3="2.8472"
                           yFract="0.63481022"
                           z3="5.70561"
                           zFract="0.25013004"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22843"
                           xFract="0.29473463"
                           y3="1.22531"
                           yFract="0.27319447"
                           z3="7.50524"
                           zFract="0.34539243"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4756"
                           xFract="0.28695617"
                           y3="3.46633"
                           yFract="0.77285112"
                           z3="8.10851"
                           zFract="0.36649489"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7859"
                           xFract="0.78923344"
                           y3="1.22472"
                           yFract="0.27306293"
                           z3="7.66465"
                           zFract="0.34552992"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08659"
                           xFract="0.7901549"
                           y3="3.48057"
                           yFract="0.77602606"
                           z3="7.82508"
                           zFract="0.34557345"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.32796"
                           xFract="0.27169278"
                           y3="3.34676"
                           yFract="0.74619185"
                           z3="10.39892"
                           zFract="0.47511249"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97753"
                           xFract="0.94570379"
                           y3="1.89017"
                           yFract="0.42143131"
                           z3="9.51367"
                           zFract="0.42816062"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.39635"
                           xFract="0.61253701"
                           y3="0.39686"
                           yFract="0.0884837"
                           z3="9.3383"
                           zFract="0.42983401"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.05753"
                           xFract="0.14055274"
                           y3="0.57534"
                           yFract="0.1282775"
                           z3="5.38334"
                           zFract="0.24980988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3697"
                           xFract="0.14132688"
                           y3="2.8525"
                           yFract="0.6359919"
                           z3="5.55695"
                           zFract="0.25040613"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64818"
                           xFract="0.63925496"
                           y3="0.59466"
                           yFract="0.13258508"
                           z3="5.50276"
                           zFract="0.24793287"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90466"
                           xFract="0.6314472"
                           y3="2.85215"
                           yFract="0.63591387"
                           z3="5.70801"
                           zFract="0.25021447"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23509"
                           xFract="0.29502931"
                           y3="1.23425"
                           yFract="0.27518773"
                           z3="7.50686"
                           zFract="0.34543466"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47842"
                           xFract="0.28714374"
                           y3="3.46955"
                           yFract="0.77356905"
                           z3="8.10959"
                           zFract="0.36653229"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79089"
                           xFract="0.7893874"
                           y3="1.23202"
                           yFract="0.27469053"
                           z3="7.66186"
                           zFract="0.34537178"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09297"
                           xFract="0.78973018"
                           y3="3.4955"
                           yFract="0.77935484"
                           z3="7.82273"
                           zFract="0.34541931"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33514"
                           xFract="0.27115284"
                           y3="3.36412"
                           yFract="0.75006243"
                           z3="10.40517"
                           zFract="0.47535747"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98655"
                           xFract="0.94503535"
                           y3="1.91189"
                           yFract="0.42627399"
                           z3="9.5103"
                           zFract="0.42793942"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.3977"
                           xFract="0.61088441"
                           y3="0.41409"
                           yFract="0.09232529"
                           z3="9.35114"
                           zFract="0.43040674"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.05754"
                           xFract="0.14055023"
                           y3="0.57538"
                           yFract="0.12828642"
                           z3="5.38338"
                           zFract="0.24981167"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36972"
                           xFract="0.14132409"
                           y3="2.85256"
                           yFract="0.63600528"
                           z3="5.55694"
                           zFract="0.2504055"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64821"
                           xFract="0.63925299"
                           y3="0.59473"
                           yFract="0.13260069"
                           z3="5.50275"
                           zFract="0.24793219"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90471"
                           xFract="0.63145242"
                           y3="2.85219"
                           yFract="0.63592278"
                           z3="5.70802"
                           zFract="0.25021473"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23513"
                           xFract="0.29502926"
                           y3="1.23432"
                           yFract="0.27520334"
                           z3="7.50688"
                           zFract="0.34543537"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47844"
                           xFract="0.28714538"
                           y3="3.46957"
                           yFract="0.77357351"
                           z3="8.1096"
                           zFract="0.36653267"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79093"
                           xFract="0.78938958"
                           y3="1.23207"
                           yFract="0.27470168"
                           z3="7.66184"
                           zFract="0.34537064"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09302"
                           xFract="0.78972763"
                           y3="3.49561"
                           yFract="0.77937937"
                           z3="7.82272"
                           zFract="0.34541851"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33519"
                           xFract="0.27114807"
                           y3="3.36425"
                           yFract="0.75009141"
                           z3="10.40521"
                           zFract="0.47535899"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98662"
                           xFract="0.94503222"
                           y3="1.91204"
                           yFract="0.42630743"
                           z3="9.51028"
                           zFract="0.42793803"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.39771"
                           xFract="0.6108719"
                           y3="0.41422"
                           yFract="0.09235427"
                           z3="9.35123"
                           zFract="0.43041074"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.05897"
                           xFract="0.14069453"
                           y3="0.57657"
                           yFract="0.12855174"
                           z3="5.38549"
                           zFract="0.24990504"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37375"
                           xFract="0.14185442"
                           y3="2.8548"
                           yFract="0.63650471"
                           z3="5.55429"
                           zFract="0.25026518"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64745"
                           xFract="0.63878065"
                           y3="0.59766"
                           yFract="0.13325396"
                           z3="5.50405"
                           zFract="0.24799078"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90709"
                           xFract="0.63178149"
                           y3="2.85337"
                           yFract="0.63618588"
                           z3="5.70906"
                           zFract="0.25025493"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23833"
                           xFract="0.29492601"
                           y3="1.24082"
                           yFract="0.27665258"
                           z3="7.50794"
                           zFract="0.34546526"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48068"
                           xFract="0.28748737"
                           y3="3.47039"
                           yFract="0.77375633"
                           z3="8.10892"
                           zFract="0.36649278"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79196"
                           xFract="0.78882238"
                           y3="1.23897"
                           yFract="0.2762401"
                           z3="7.66252"
                           zFract="0.3453882"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09571"
                           xFract="0.78912484"
                           y3="3.50572"
                           yFract="0.78163349"
                           z3="7.82638"
                           zFract="0.34556643"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33846"
                           xFract="0.27032978"
                           y3="3.37731"
                           yFract="0.75300326"
                           z3="10.40665"
                           zFract="0.47539564"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99022"
                           xFract="0.9443677"
                           y3="1.92429"
                           yFract="0.42903869"
                           z3="9.50733"
                           zFract="0.42776809"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.40304"
                           xFract="0.61062846"
                           y3="0.42569"
                           yFract="0.09491162"
                           z3="9.35269"
                           zFract="0.43044504"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.05911"
                           xFract="0.14070938"
                           y3="0.57668"
                           yFract="0.12857627"
                           z3="5.38569"
                           zFract="0.24991388"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37413"
                           xFract="0.14190345"
                           y3="2.85502"
                           yFract="0.63655376"
                           z3="5.55404"
                           zFract="0.25025193"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64738"
                           xFract="0.63873602"
                           y3="0.59794"
                           yFract="0.13331639"
                           z3="5.50417"
                           zFract="0.24799618"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90732"
                           xFract="0.63181263"
                           y3="2.85349"
                           yFract="0.63621263"
                           z3="5.70916"
                           zFract="0.25025878"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23863"
                           xFract="0.29491515"
                           y3="1.24144"
                           yFract="0.27679081"
                           z3="7.50804"
                           zFract="0.34546808"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4809"
                           xFract="0.28752101"
                           y3="3.47047"
                           yFract="0.77377417"
                           z3="8.10886"
                           zFract="0.36648918"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79206"
                           xFract="0.78876841"
                           y3="1.23963"
                           yFract="0.27638725"
                           z3="7.66258"
                           zFract="0.34538964"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09597"
                           xFract="0.78906738"
                           y3="3.50669"
                           yFract="0.78184976"
                           z3="7.82673"
                           zFract="0.34558056"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33878"
                           xFract="0.27025393"
                           y3="3.37855"
                           yFract="0.75327973"
                           z3="10.40679"
                           zFract="0.47539925"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99056"
                           xFract="0.94430238"
                           y3="1.92547"
                           yFract="0.42930178"
                           z3="9.50705"
                           zFract="0.42775193"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.40355"
                           xFract="0.61060489"
                           y3="0.42679"
                           yFract="0.09515687"
                           z3="9.35283"
                           zFract="0.43044833"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.05984"
                           xFract="0.14093048"
                           y3="0.57596"
                           yFract="0.12841574"
                           z3="5.3857"
                           zFract="0.24991345"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37404"
                           xFract="0.14189161"
                           y3="2.85497"
                           yFract="0.63654261"
                           z3="5.55502"
                           zFract="0.25029848"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64626"
                           xFract="0.63873273"
                           y3="0.59602"
                           yFract="0.13288831"
                           z3="5.50553"
                           zFract="0.24806674"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90843"
                           xFract="0.63195726"
                           y3="2.85412"
                           yFract="0.6363531"
                           z3="5.70966"
                           zFract="0.2502781"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23613"
                           xFract="0.29395537"
                           y3="1.24573"
                           yFract="0.27774731"
                           z3="7.50708"
                           zFract="0.34542286"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48301"
                           xFract="0.28739362"
                           y3="3.47529"
                           yFract="0.77484883"
                           z3="8.10854"
                           zFract="0.36645996"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79508"
                           xFract="0.78868589"
                           y3="1.24563"
                           yFract="0.27772501"
                           z3="7.66381"
                           zFract="0.3454289"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09728"
                           xFract="0.78891859"
                           y3="3.51031"
                           yFract="0.78265687"
                           z3="7.82637"
                           zFract="0.34555376"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34044"
                           xFract="0.2696486"
                           y3="3.38689"
                           yFract="0.75513922"
                           z3="10.40407"
                           zFract="0.47525228"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99223"
                           xFract="0.9441721"
                           y3="1.92955"
                           yFract="0.43021145"
                           z3="9.50747"
                           zFract="0.4277601"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.40776"
                           xFract="0.61067025"
                           y3="0.43353"
                           yFract="0.09665962"
                           z3="9.35087"
                           zFract="0.43033251"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.06001"
                           xFract="0.14098222"
                           y3="0.57579"
                           yFract="0.12837784"
                           z3="5.3857"
                           zFract="0.24991324"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37402"
                           xFract="0.14188885"
                           y3="2.85496"
                           yFract="0.63654038"
                           z3="5.55525"
                           zFract="0.2503094"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64601"
                           xFract="0.63873326"
                           y3="0.59558"
                           yFract="0.1327902"
                           z3="5.50584"
                           zFract="0.24808281"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90868"
                           xFract="0.63199004"
                           y3="2.85426"
                           yFract="0.63638431"
                           z3="5.70978"
                           zFract="0.2502828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23556"
                           xFract="0.29373522"
                           y3="1.24672"
                           yFract="0.27796804"
                           z3="7.50686"
                           zFract="0.34541248"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4835"
                           xFract="0.28736507"
                           y3="3.4764"
                           yFract="0.77509632"
                           z3="8.10846"
                           zFract="0.36645292"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79578"
                           xFract="0.78866795"
                           y3="1.24701"
                           yFract="0.27803269"
                           z3="7.6641"
                           zFract="0.34543825"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09758"
                           xFract="0.78888441"
                           y3="3.51114"
                           yFract="0.78284193"
                           z3="7.82628"
                           zFract="0.34554727"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34083"
                           xFract="0.26951186"
                           y3="3.3888"
                           yFract="0.75556507"
                           z3="10.40345"
                           zFract="0.47521873"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99261"
                           xFract="0.94414117"
                           y3="1.93049"
                           yFract="0.43042104"
                           z3="9.50756"
                           zFract="0.42776168"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.40872"
                           xFract="0.6106837"
                           y3="0.43508"
                           yFract="0.09700521"
                           z3="9.35042"
                           zFract="0.43030594"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.05905"
                           xFract="0.14091991"
                           y3="0.57468"
                           yFract="0.12813035"
                           z3="5.38486"
                           zFract="0.24987826"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3735"
                           xFract="0.14187162"
                           y3="2.85421"
                           yFract="0.63637316"
                           z3="5.55549"
                           zFract="0.25032347"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64653"
                           xFract="0.63888377"
                           y3="0.59513"
                           yFract="0.13268987"
                           z3="5.50667"
                           zFract="0.2481212"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90858"
                           xFract="0.63204401"
                           y3="2.8536"
                           yFract="0.63623716"
                           z3="5.70896"
                           zFract="0.25024553"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23562"
                           xFract="0.2934514"
                           y3="1.24938"
                           yFract="0.27856111"
                           z3="7.50635"
                           zFract="0.34538382"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48536"
                           xFract="0.28701053"
                           y3="3.48283"
                           yFract="0.77652995"
                           z3="8.1066"
                           zFract="0.36634911"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79641"
                           xFract="0.78831774"
                           y3="1.25126"
                           yFract="0.27898027"
                           z3="7.66241"
                           zFract="0.34534965"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09871"
                           xFract="0.78865085"
                           y3="3.51521"
                           yFract="0.78374938"
                           z3="7.82603"
                           zFract="0.34552542"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34263"
                           xFract="0.2691013"
                           y3="3.39563"
                           yFract="0.75708788"
                           z3="10.39988"
                           zFract="0.47503381"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99529"
                           xFract="0.94408843"
                           y3="1.93563"
                           yFract="0.43156705"
                           z3="9.51259"
                           zFract="0.42798253"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.40983"
                           xFract="0.61044738"
                           y3="0.43914"
                           yFract="0.09791042"
                           z3="9.34755"
                           zFract="0.43016064"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.05888"
                           xFract="0.14090925"
                           y3="0.57448"
                           yFract="0.12808576"
                           z3="5.38471"
                           zFract="0.24987201"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37341"
                           xFract="0.14186866"
                           y3="2.85408"
                           yFract="0.63634418"
                           z3="5.55554"
                           zFract="0.2503263"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64663"
                           xFract="0.6389131"
                           y3="0.59504"
                           yFract="0.13266981"
                           z3="5.50682"
                           zFract="0.24812813"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90857"
                           xFract="0.63205429"
                           y3="2.85349"
                           yFract="0.63621263"
                           z3="5.70881"
                           zFract="0.25023867"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23563"
                           xFract="0.29340002"
                           y3="1.24986"
                           yFract="0.27866813"
                           z3="7.50626"
                           zFract="0.34537874"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4857"
                           xFract="0.28694854"
                           y3="3.48398"
                           yFract="0.77678635"
                           z3="8.10627"
                           zFract="0.36633065"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79652"
                           xFract="0.78825349"
                           y3="1.25203"
                           yFract="0.27915195"
                           z3="7.6621"
                           zFract="0.34533343"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09891"
                           xFract="0.78860955"
                           y3="3.51593"
                           yFract="0.78390991"
                           z3="7.82599"
                           zFract="0.34552175"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34295"
                           xFract="0.26902767"
                           y3="3.39685"
                           yFract="0.75735989"
                           z3="10.39924"
                           zFract="0.47500067"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99577"
                           xFract="0.94407905"
                           y3="1.93655"
                           yFract="0.43177217"
                           z3="9.51349"
                           zFract="0.42802204"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.41003"
                           xFract="0.61040608"
                           y3="0.43986"
                           yFract="0.09807095"
                           z3="9.34704"
                           zFract="0.43013481"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.05789"
                           xFract="0.14084225"
                           y3="0.57336"
                           yFract="0.12783604"
                           z3="5.38422"
                           zFract="0.24985364"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37258"
                           xFract="0.14182925"
                           y3="2.85299"
                           yFract="0.63610115"
                           z3="5.55435"
                           zFract="0.25027441"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64725"
                           xFract="0.63889191"
                           y3="0.59631"
                           yFract="0.13295296"
                           z3="5.50539"
                           zFract="0.2480568"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90812"
                           xFract="0.63201061"
                           y3="2.8531"
                           yFract="0.63612568"
                           z3="5.70699"
                           zFract="0.25015481"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23569"
                           xFract="0.29294516"
                           y3="1.25406"
                           yFract="0.27960456"
                           z3="7.50737"
                           zFract="0.34542389"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48686"
                           xFract="0.28654641"
                           y3="3.48962"
                           yFract="0.77804384"
                           z3="8.10195"
                           zFract="0.3661142"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79802"
                           xFract="0.7880226"
                           y3="1.25672"
                           yFract="0.28019763"
                           z3="7.6625"
                           zFract="0.34534013"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0997"
                           xFract="0.78871897"
                           y3="3.51632"
                           yFract="0.78399686"
                           z3="7.82694"
                           zFract="0.34556362"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34501"
                           xFract="0.2689206"
                           y3="3.4014"
                           yFract="0.75837436"
                           z3="10.39676"
                           zFract="0.4748702"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99726"
                           xFract="0.94383401"
                           y3="1.94135"
                           yFract="0.43284238"
                           z3="9.51516"
                           zFract="0.42808846"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.41045"
                           xFract="0.60995973"
                           y3="0.44461"
                           yFract="0.09913001"
                           z3="9.34452"
                           zFract="0.43000685"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.05772"
                           xFract="0.14083048"
                           y3="0.57317"
                           yFract="0.12779368"
                           z3="5.38414"
                           zFract="0.24985067"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37244"
                           xFract="0.14182217"
                           y3="2.85281"
                           yFract="0.63606102"
                           z3="5.55415"
                           zFract="0.25026569"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64735"
                           xFract="0.63888792"
                           y3="0.59652"
                           yFract="0.13299979"
                           z3="5.50515"
                           zFract="0.24804484"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90805"
                           xFract="0.63200485"
                           y3="2.85303"
                           yFract="0.63611007"
                           z3="5.70669"
                           zFract="0.25014098"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2357"
                           xFract="0.29286935"
                           y3="1.25476"
                           yFract="0.27976063"
                           z3="7.50756"
                           zFract="0.34543165"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48706"
                           xFract="0.28648068"
                           y3="3.49056"
                           yFract="0.77825342"
                           z3="8.10123"
                           zFract="0.3660781"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79827"
                           xFract="0.7879843"
                           y3="1.2575"
                           yFract="0.28037154"
                           z3="7.66257"
                           zFract="0.34534141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09983"
                           xFract="0.78873632"
                           y3="3.51639"
                           yFract="0.78401247"
                           z3="7.8271"
                           zFract="0.34557067"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34535"
                           xFract="0.26890303"
                           y3="3.40215"
                           yFract="0.75854158"
                           z3="10.39634"
                           zFract="0.47484816"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99751"
                           xFract="0.94379349"
                           y3="1.94215"
                           yFract="0.43302074"
                           z3="9.51543"
                           zFract="0.42809914"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.41052"
                           xFract="0.60988553"
                           y3="0.4454"
                           yFract="0.09930615"
                           z3="9.34411"
                           zFract="0.429986"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.05797"
                           xFract="0.14093546"
                           y3="0.57266"
                           yFract="0.12767997"
                           z3="5.38556"
                           zFract="0.24991776"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37087"
                           xFract="0.14154864"
                           y3="2.85254"
                           yFract="0.63600082"
                           z3="5.55236"
                           zFract="0.25018627"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64687"
                           xFract="0.6386874"
                           y3="0.59749"
                           yFract="0.13321606"
                           z3="5.50515"
                           zFract="0.24804461"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90839"
                           xFract="0.63192842"
                           y3="2.85431"
                           yFract="0.63639546"
                           z3="5.70558"
                           zFract="0.25008553"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23726"
                           xFract="0.29273558"
                           y3="1.25868"
                           yFract="0.28063463"
                           z3="7.50687"
                           zFract="0.34538807"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4874"
                           xFract="0.28612105"
                           y3="3.49439"
                           yFract="0.77910736"
                           z3="8.09548"
                           zFract="0.36579961"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7995"
                           xFract="0.7878667"
                           y3="1.2607"
                           yFract="0.28108501"
                           z3="7.66367"
                           zFract="0.34538438"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10045"
                           xFract="0.78867627"
                           y3="3.51801"
                           yFract="0.78437366"
                           z3="7.8259"
                           zFract="0.34550959"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34648"
                           xFract="0.2688505"
                           y3="3.40459"
                           yFract="0.7590856"
                           z3="10.39387"
                           zFract="0.47472436"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99592"
                           xFract="0.94310738"
                           y3="1.94556"
                           yFract="0.43378104"
                           z3="9.51652"
                           zFract="0.42814942"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.41216"
                           xFract="0.60974057"
                           y3="0.44956"
                           yFract="0.10023366"
                           z3="9.34353"
                           zFract="0.42994697"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.05803"
                           xFract="0.14096038"
                           y3="0.57254"
                           yFract="0.12765322"
                           z3="5.38589"
                           zFract="0.24993334"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37049"
                           xFract="0.14148183"
                           y3="2.85248"
                           yFract="0.63598744"
                           z3="5.55194"
                           zFract="0.25016766"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64676"
                           xFract="0.63863947"
                           y3="0.59773"
                           yFract="0.13326957"
                           z3="5.50515"
                           zFract="0.24804452"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90847"
                           xFract="0.63191057"
                           y3="2.85461"
                           yFract="0.63646235"
                           z3="5.70531"
                           zFract="0.25007207"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23763"
                           xFract="0.29270382"
                           y3="1.25961"
                           yFract="0.28084198"
                           z3="7.5067"
                           zFract="0.34537743"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48748"
                           xFract="0.28603544"
                           y3="3.4953"
                           yFract="0.77931025"
                           z3="8.09411"
                           zFract="0.36573327"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7998"
                           xFract="0.78784029"
                           y3="1.26146"
                           yFract="0.28125446"
                           z3="7.66393"
                           zFract="0.3453945"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1006"
                           xFract="0.78866195"
                           y3="3.5184"
                           yFract="0.78446062"
                           z3="7.82561"
                           zFract="0.34549484"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34675"
                           xFract="0.26883828"
                           y3="3.40517"
                           yFract="0.75921492"
                           z3="10.39328"
                           zFract="0.4746948"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99554"
                           xFract="0.94294395"
                           y3="1.94637"
                           yFract="0.43396163"
                           z3="9.51678"
                           zFract="0.42816142"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.41255"
                           xFract="0.60970601"
                           y3="0.45055"
                           yFract="0.10045439"
                           z3="9.34339"
                           zFract="0.42993759"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.0580"
                           xFract="0.1409246"
                           y3="0.57281"
                           yFract="0.12771342"
                           z3="5.3881"
                           zFract="0.25003718"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36916"
                           xFract="0.14109698"
                           y3="2.85363"
                           yFract="0.63624385"
                           z3="5.54941"
                           zFract="0.25005029"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64687"
                           xFract="0.63852302"
                           y3="0.59897"
                           yFract="0.13354604"
                           z3="5.50642"
                           zFract="0.24810201"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9086"
                           xFract="0.631758"
                           y3="2.85621"
                           yFract="0.63681908"
                           z3="5.70491"
                           zFract="0.25005016"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23906"
                           xFract="0.29256269"
                           y3="1.26337"
                           yFract="0.28168031"
                           z3="7.50754"
                           zFract="0.34540663"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48802"
                           xFract="0.28578444"
                           y3="3.4985"
                           yFract="0.78002372"
                           z3="8.08854"
                           zFract="0.36546374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80048"
                           xFract="0.78772075"
                           y3="1.26372"
                           yFract="0.28175835"
                           z3="7.66392"
                           zFract="0.34538829"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10103"
                           xFract="0.78829306"
                           y3="3.52247"
                           yFract="0.78536806"
                           z3="7.82457"
                           zFract="0.34543776"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34689"
                           xFract="0.26856548"
                           y3="3.40787"
                           yFract="0.75981691"
                           z3="10.38799"
                           zFract="0.47444046"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99606"
                           xFract="0.94277794"
                           y3="1.94877"
                           yFract="0.43449674"
                           z3="9.51696"
                           zFract="0.4281644"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.41258"
                           xFract="0.60946303"
                           y3="0.45279"
                           yFract="0.10095382"
                           z3="9.3428"
                           zFract="0.42990594"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.05795"
                           xFract="0.14085496"
                           y3="0.57335"
                           yFract="0.12783381"
                           z3="5.3925"
                           zFract="0.25024388"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3665"
                           xFract="0.14032951"
                           y3="2.85591"
                           yFract="0.63675219"
                           z3="5.54437"
                           zFract="0.24981653"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64709"
                           xFract="0.63829012"
                           y3="0.60145"
                           yFract="0.13409898"
                           z3="5.50894"
                           zFract="0.24821605"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90885"
                           xFract="0.63145205"
                           y3="2.8594"
                           yFract="0.63753032"
                           z3="5.70411"
                           zFract="0.25000639"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24191"
                           xFract="0.29228293"
                           y3="1.27085"
                           yFract="0.28334805"
                           z3="7.5092"
                           zFract="0.34546419"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4891"
                           xFract="0.28528688"
                           y3="3.50486"
                           yFract="0.78144175"
                           z3="8.07744"
                           zFract="0.36492664"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80184"
                           xFract="0.78748501"
                           y3="1.26821"
                           yFract="0.28275944"
                           z3="7.66392"
                           zFract="0.34537687"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10187"
                           xFract="0.78755585"
                           y3="3.53057"
                           yFract="0.78717403"
                           z3="7.82251"
                           zFract="0.34532468"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34717"
                           xFract="0.26802321"
                           y3="3.41324"
                           yFract="0.7610142"
                           z3="10.37747"
                           zFract="0.47393467"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9971"
                           xFract="0.94244812"
                           y3="1.95355"
                           yFract="0.43556248"
                           z3="9.51733"
                           zFract="0.42817086"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.41263"
                           xFract="0.60897847"
                           y3="0.45724"
                           yFract="0.10194599"
                           z3="9.34162"
                           zFract="0.42984273"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.05797"
                           xFract="0.14088215"
                           y3="0.57314"
                           yFract="0.12778699"
                           z3="5.39077"
                           zFract="0.25016261"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36755"
                           xFract="0.14063246"
                           y3="2.85501"
                           yFract="0.63655153"
                           z3="5.54635"
                           zFract="0.24990836"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6470"
                           xFract="0.63838156"
                           y3="0.60047"
                           yFract="0.13388048"
                           z3="5.50794"
                           zFract="0.2481708"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90875"
                           xFract="0.63157154"
                           y3="2.85815"
                           yFract="0.63725162"
                           z3="5.70443"
                           zFract="0.25002386"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24079"
                           xFract="0.29239404"
                           y3="1.2679"
                           yFract="0.28269032"
                           z3="7.50854"
                           zFract="0.34544123"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48868"
                           xFract="0.28548445"
                           y3="3.50235"
                           yFract="0.78088212"
                           z3="8.08181"
                           zFract="0.36513809"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8013"
                           xFract="0.78757719"
                           y3="1.26644"
                           yFract="0.2823648"
                           z3="7.66392"
                           zFract="0.34538139"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10154"
                           xFract="0.78784634"
                           y3="3.52738"
                           yFract="0.78646279"
                           z3="7.82333"
                           zFract="0.34536962"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34706"
                           xFract="0.2682374"
                           y3="3.41112"
                           yFract="0.76054152"
                           z3="10.38161"
                           zFract="0.47413373"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99669"
                           xFract="0.94257765"
                           y3="1.95167"
                           yFract="0.43514332"
                           z3="9.51719"
                           zFract="0.42816859"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.41261"
                           xFract="0.60916897"
                           y3="0.45549"
                           yFract="0.10155581"
                           z3="9.34209"
                           zFract="0.42986787"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.05798"
                           xFract="0.14082744"
                           y3="0.57365"
                           yFract="0.1279007"
                           z3="5.39144"
                           zFract="0.25019331"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36723"
                           xFract="0.14048063"
                           y3="2.85582"
                           yFract="0.63673213"
                           z3="5.5455"
                           zFract="0.24986785"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64715"
                           xFract="0.63826285"
                           y3="0.6018"
                           yFract="0.13417701"
                           z3="5.50798"
                           zFract="0.24817003"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90852"
                           xFract="0.631456"
                           y3="2.85879"
                           yFract="0.63739432"
                           z3="5.70438"
                           zFract="0.25002109"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24084"
                           xFract="0.29214049"
                           y3="1.27027"
                           yFract="0.28321873"
                           z3="7.50917"
                           zFract="0.34546683"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48926"
                           xFract="0.28539556"
                           y3="3.50416"
                           yFract="0.78128567"
                           z3="8.07829"
                           zFract="0.36496743"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80197"
                           xFract="0.78750348"
                           y3="1.26827"
                           yFract="0.28277281"
                           z3="7.66419"
                           zFract="0.34538913"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10174"
                           xFract="0.78772064"
                           y3="3.52886"
                           yFract="0.78679277"
                           z3="7.82314"
                           zFract="0.34535762"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34688"
                           xFract="0.26802601"
                           y3="3.41271"
                           yFract="0.76089603"
                           z3="10.37786"
                           zFract="0.47395478"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99725"
                           xFract="0.94247712"
                           y3="1.95355"
                           yFract="0.43556248"
                           z3="9.51641"
                           zFract="0.42812705"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.41252"
                           xFract="0.6090405"
                           y3="0.45649"
                           yFract="0.10177877"
                           z3="9.34235"
                           zFract="0.42987872"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.05799"
                           xFract="0.14077606"
                           y3="0.57413"
                           yFract="0.12800772"
                           z3="5.39208"
                           zFract="0.25022266"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36694"
                           xFract="0.14034016"
                           y3="2.85658"
                           yFract="0.63690158"
                           z3="5.54469"
                           zFract="0.24982923"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64728"
                           xFract="0.63814804"
                           y3="0.60306"
                           yFract="0.13445794"
                           z3="5.50802"
                           zFract="0.24816944"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90831"
                           xFract="0.63134876"
                           y3="2.85939"
                           yFract="0.63752809"
                           z3="5.70433"
                           zFract="0.25001834"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24088"
                           xFract="0.29189944"
                           y3="1.27251"
                           yFract="0.28371816"
                           z3="7.50977"
                           zFract="0.34549126"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48981"
                           xFract="0.28531197"
                           y3="3.50587"
                           yFract="0.78166693"
                           z3="8.07496"
                           zFract="0.36480598"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8026"
                           xFract="0.78743314"
                           y3="1.2700"
                           yFract="0.28315853"
                           z3="7.66444"
                           zFract="0.34539621"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10193"
                           xFract="0.78759966"
                           y3="3.53028"
                           yFract="0.78710938"
                           z3="7.82296"
                           zFract="0.34534621"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34672"
                           xFract="0.26782848"
                           y3="3.41421"
                           yFract="0.76123047"
                           z3="10.3743"
                           zFract="0.47378489"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99777"
                           xFract="0.94237885"
                           y3="1.95534"
                           yFract="0.43596158"
                           z3="9.51567"
                           zFract="0.42808767"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.41244"
                           xFract="0.60892064"
                           y3="0.45743"
                           yFract="0.10198835"
                           z3="9.3426"
                           zFract="0.42988917"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.0580"
                           xFract="0.14067026"
                           y3="0.5751"
                           yFract="0.12822399"
                           z3="5.39335"
                           zFract="0.25028089"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36634"
                           xFract="0.14005535"
                           y3="2.8581"
                           yFract="0.63724048"
                           z3="5.54308"
                           zFract="0.24975251"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64756"
                           xFract="0.63792341"
                           y3="0.60557"
                           yFract="0.13501757"
                           z3="5.5081"
                           zFract="0.24816821"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90788"
                           xFract="0.63113013"
                           y3="2.86061"
                           yFract="0.6378001"
                           z3="5.70424"
                           zFract="0.2500133"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24098"
                           xFract="0.29142121"
                           y3="1.27699"
                           yFract="0.28471702"
                           z3="7.51096"
                           zFract="0.3455396"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49092"
                           xFract="0.28514563"
                           y3="3.5093"
                           yFract="0.78243169"
                           z3="8.06829"
                           zFract="0.36448256"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80387"
                           xFract="0.78729439"
                           y3="1.27346"
                           yFract="0.28392997"
                           z3="7.66494"
                           zFract="0.34541034"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10231"
                           xFract="0.78735993"
                           y3="3.5331"
                           yFract="0.78773812"
                           z3="7.82261"
                           zFract="0.3453239"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34639"
                           xFract="0.2674315"
                           y3="3.41721"
                           yFract="0.76189935"
                           z3="10.3672"
                           zFract="0.47344607"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99883"
                           xFract="0.9421884"
                           y3="1.9589"
                           yFract="0.43675532"
                           z3="9.5142"
                           zFract="0.42800936"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.41229"
                           xFract="0.60868062"
                           y3="0.45933"
                           yFract="0.10241198"
                           z3="9.34309"
                           zFract="0.42990953"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.05827"
                           xFract="0.14059141"
                           y3="0.57628"
                           yFract="0.12848709"
                           z3="5.39276"
                           zFract="0.25025032"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3665"
                           xFract="0.13993968"
                           y3="2.85942"
                           yFract="0.63753478"
                           z3="5.54342"
                           zFract="0.24976587"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64755"
                           xFract="0.63767381"
                           y3="0.6078"
                           yFract="0.13551477"
                           z3="5.50754"
                           zFract="0.24813811"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90764"
                           xFract="0.63099155"
                           y3="2.86144"
                           yFract="0.63798516"
                           z3="5.70419"
                           zFract="0.25001025"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24188"
                           xFract="0.29133088"
                           y3="1.27937"
                           yFract="0.28524766"
                           z3="7.5107"
                           zFract="0.34552077"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49199"
                           xFract="0.28509482"
                           y3="3.51162"
                           yFract="0.78294895"
                           z3="8.0627"
                           zFract="0.36421203"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80317"
                           xFract="0.78691805"
                           y3="1.27563"
                           yFract="0.28441379"
                           z3="7.66562"
                           zFract="0.3454408"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10262"
                           xFract="0.78715665"
                           y3="3.53547"
                           yFract="0.78826653"
                           z3="7.82218"
                           zFract="0.34529878"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34649"
                           xFract="0.26715763"
                           y3="3.41985"
                           yFract="0.76248796"
                           z3="10.36214"
                           zFract="0.47320279"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99871"
                           xFract="0.94186755"
                           y3="1.96158"
                           yFract="0.43735285"
                           z3="9.51373"
                           zFract="0.42798307"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.41257"
                           xFract="0.60850263"
                           y3="0.46142"
                           yFract="0.10287796"
                           z3="9.34391"
                           zFract="0.4299439"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.05881"
                           xFract="0.14042926"
                           y3="0.57868"
                           yFract="0.12902219"
                           z3="5.39156"
                           zFract="0.25018818"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36682"
                           xFract="0.13970612"
                           y3="2.86208"
                           yFract="0.63812785"
                           z3="5.54409"
                           zFract="0.2497921"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64755"
                           xFract="0.63717514"
                           y3="0.61229"
                           yFract="0.13651586"
                           z3="5.50642"
                           zFract="0.24807781"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90714"
                           xFract="0.6307083"
                           y3="2.86312"
                           yFract="0.63835973"
                           z3="5.70408"
                           zFract="0.2500037"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2437"
                           xFract="0.29115075"
                           y3="1.28416"
                           yFract="0.28631564"
                           z3="7.51018"
                           zFract="0.345483"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49416"
                           xFract="0.28499236"
                           y3="3.51632"
                           yFract="0.78399686"
                           z3="8.05141"
                           zFract="0.3636656"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80177"
                           xFract="0.78616205"
                           y3="1.2800"
                           yFract="0.28538813"
                           z3="7.66701"
                           zFract="0.34550308"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10323"
                           xFract="0.78674259"
                           y3="3.54026"
                           yFract="0.78933451"
                           z3="7.82133"
                           zFract="0.34524894"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34671"
                           xFract="0.2666082"
                           y3="3.42518"
                           yFract="0.76367633"
                           z3="10.35196"
                           zFract="0.47271327"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99846"
                           xFract="0.94122059"
                           y3="1.96697"
                           yFract="0.4385546"
                           z3="9.5128"
                           zFract="0.42793094"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.41315"
                           xFract="0.60814608"
                           y3="0.46564"
                           yFract="0.10381885"
                           z3="9.34557"
                           zFract="0.43001344"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.05865"
                           xFract="0.14047829"
                           y3="0.57796"
                           yFract="0.12886166"
                           z3="5.39192"
                           zFract="0.25020682"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36673"
                           xFract="0.13977757"
                           y3="2.86128"
                           yFract="0.63794949"
                           z3="5.54389"
                           zFract="0.24978426"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64755"
                           xFract="0.63732507"
                           y3="0.61094"
                           yFract="0.13621486"
                           z3="5.50676"
                           zFract="0.24809609"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90729"
                           xFract="0.63079394"
                           y3="2.86261"
                           yFract="0.63824602"
                           z3="5.70411"
                           zFract="0.25000553"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24315"
                           xFract="0.29120435"
                           y3="1.28272"
                           yFract="0.28599458"
                           z3="7.51033"
                           zFract="0.34549406"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49351"
                           xFract="0.28502329"
                           y3="3.51491"
                           yFract="0.78368249"
                           z3="8.0548"
                           zFract="0.36382967"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80219"
                           xFract="0.78638874"
                           y3="1.27869"
                           yFract="0.28509605"
                           z3="7.6666"
                           zFract="0.34548472"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10304"
                           xFract="0.78686579"
                           y3="3.53882"
                           yFract="0.78901345"
                           z3="7.82158"
                           zFract="0.34526368"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34665"
                           xFract="0.2667743"
                           y3="3.42358"
                           yFract="0.7633196"
                           z3="10.35501"
                           zFract="0.47285993"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99853"
                           xFract="0.94141405"
                           y3="1.96535"
                           yFract="0.4381934"
                           z3="9.51308"
                           zFract="0.42794664"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.41298"
                           xFract="0.60825426"
                           y3="0.46437"
                           yFract="0.10353569"
                           z3="9.34507"
                           zFract="0.42999248"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.05865"
                           xFract="0.14035057"
                           y3="0.57911"
                           yFract="0.12911806"
                           z3="5.39073"
                           zFract="0.25014879"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36694"
                           xFract="0.13966823"
                           y3="2.86263"
                           yFract="0.63825048"
                           z3="5.54488"
                           zFract="0.24982808"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64752"
                           xFract="0.63733482"
                           y3="0.6108"
                           yFract="0.13618365"
                           z3="5.50646"
                           zFract="0.24808227"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90817"
                           xFract="0.63087967"
                           y3="2.86337"
                           yFract="0.63841547"
                           z3="5.7040"
                           zFract="0.24999654"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24305"
                           xFract="0.29126054"
                           y3="1.28204"
                           yFract="0.28584297"
                           z3="7.50976"
                           zFract="0.34546861"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49377"
                           xFract="0.28495805"
                           y3="3.51595"
                           yFract="0.78391437"
                           z3="8.05272"
                           zFract="0.36372911"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80147"
                           xFract="0.7862551"
                           y3="1.27864"
                           yFract="0.2850849"
                           z3="7.6663"
                           zFract="0.34547274"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10303"
                           xFract="0.78674613"
                           y3="3.53988"
                           yFract="0.78924979"
                           z3="7.82183"
                           zFract="0.34527372"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34847"
                           xFract="0.26696067"
                           y3="3.42507"
                           yFract="0.76365181"
                           z3="10.3537"
                           zFract="0.47279042"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9977"
                           xFract="0.94123692"
                           y3="1.9655"
                           yFract="0.43822685"
                           z3="9.51287"
                           zFract="0.42793889"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.41254"
                           xFract="0.60792819"
                           y3="0.46654"
                           yFract="0.10401951"
                           z3="9.34559"
                           zFract="0.43001464"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.05866"
                           xFract="0.14026698"
                           y3="0.57988"
                           yFract="0.12928974"
                           z3="5.38994"
                           zFract="0.25011022"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36709"
                           xFract="0.13959728"
                           y3="2.86353"
                           yFract="0.63845115"
                           z3="5.54554"
                           zFract="0.24985726"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64751"
                           xFract="0.63734288"
                           y3="0.61071"
                           yFract="0.13616358"
                           z3="5.50626"
                           zFract="0.24807302"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90876"
                           xFract="0.6309382"
                           y3="2.86387"
                           yFract="0.63852695"
                           z3="5.70393"
                           zFract="0.2499907"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24298"
                           xFract="0.2912981"
                           y3="1.28158"
                           yFract="0.2857404"
                           z3="7.50938"
                           zFract="0.34545167"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49394"
                           xFract="0.28491317"
                           y3="3.51665"
                           yFract="0.78407044"
                           z3="8.05133"
                           zFract="0.36366191"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80098"
                           xFract="0.7861637"
                           y3="1.27861"
                           yFract="0.28507821"
                           z3="7.6661"
                           zFract="0.34546477"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10302"
                           xFract="0.78666534"
                           y3="3.54059"
                           yFract="0.78940809"
                           z3="7.8220"
                           zFract="0.34528058"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34968"
                           xFract="0.26708354"
                           y3="3.42607"
                           yFract="0.76387477"
                           z3="10.35283"
                           zFract="0.47274424"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99714"
                           xFract="0.94111755"
                           y3="1.9656"
                           yFract="0.43824914"
                           z3="9.51273"
                           zFract="0.42793373"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.41224"
                           xFract="0.60771027"
                           y3="0.46798"
                           yFract="0.10434058"
                           z3="9.34594"
                           zFract="0.43002961"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.05866"
                           xFract="0.14009595"
                           y3="0.58142"
                           yFract="0.1296331"
                           z3="5.38836"
                           zFract="0.25003316"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36737"
                           xFract="0.13945261"
                           y3="2.86532"
                           yFract="0.63885024"
                           z3="5.54687"
                           zFract="0.24991617"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64747"
                           xFract="0.63735514"
                           y3="0.61053"
                           yFract="0.13612345"
                           z3="5.50586"
                           zFract="0.24805457"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90994"
                           xFract="0.63105527"
                           y3="2.86487"
                           yFract="0.63874991"
                           z3="5.70378"
                           zFract="0.24997855"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24285"
                           xFract="0.29137514"
                           y3="1.28066"
                           yFract="0.28553528"
                           z3="7.50862"
                           zFract="0.34541774"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4943"
                           xFract="0.28482728"
                           y3="3.51805"
                           yFract="0.78438258"
                           z3="8.04856"
                           zFract="0.36352793"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80001"
                           xFract="0.78598394"
                           y3="1.27854"
                           yFract="0.28506261"
                           z3="7.6657"
                           zFract="0.34544883"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1030"
                           xFract="0.78650376"
                           y3="3.54201"
                           yFract="0.78972469"
                           z3="7.82234"
                           zFract="0.3452943"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35212"
                           xFract="0.26733314"
                           y3="3.42807"
                           yFract="0.76432069"
                           z3="10.35107"
                           zFract="0.47265087"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99602"
                           xFract="0.94087881"
                           y3="1.9658"
                           yFract="0.43829374"
                           z3="9.51244"
                           zFract="0.42792296"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.41166"
                           xFract="0.60727717"
                           y3="0.47087"
                           yFract="0.10498493"
                           z3="9.34663"
                           zFract="0.43005899"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.05866"
                           xFract="0.14020479"
                           y3="0.58044"
                           yFract="0.1294146"
                           z3="5.38937"
                           zFract="0.25008241"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36719"
                           xFract="0.13954553"
                           y3="2.86417"
                           yFract="0.63859384"
                           z3="5.54602"
                           zFract="0.24987854"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64749"
                           xFract="0.63734568"
                           y3="0.61065"
                           yFract="0.1361502"
                           z3="5.50611"
                           zFract="0.2480661"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90919"
                           xFract="0.63098135"
                           y3="2.86423"
                           yFract="0.63860722"
                           z3="5.70387"
                           zFract="0.24998603"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24294"
                           xFract="0.29132701"
                           y3="1.28125"
                           yFract="0.28566683"
                           z3="7.50911"
                           zFract="0.3454396"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49407"
                           xFract="0.28488166"
                           y3="3.51716"
                           yFract="0.78418415"
                           z3="8.05033"
                           zFract="0.36361354"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80063"
                           xFract="0.78609937"
                           y3="1.27858"
                           yFract="0.28507153"
                           z3="7.66595"
                           zFract="0.34545876"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10301"
                           xFract="0.78660676"
                           y3="3.5411"
                           yFract="0.7895218"
                           z3="7.82212"
                           zFract="0.34528542"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35056"
                           xFract="0.2671737"
                           y3="3.42679"
                           yFract="0.7640353"
                           z3="10.35219"
                           zFract="0.47271032"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99673"
                           xFract="0.94103051"
                           y3="1.96567"
                           yFract="0.43826475"
                           z3="9.51262"
                           zFract="0.42792961"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.41203"
                           xFract="0.60755305"
                           y3="0.46903"
                           yFract="0.10457468"
                           z3="9.34619"
                           zFract="0.43004024"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.05883"
                           xFract="0.14003441"
                           y3="0.58227"
                           yFract="0.12982261"
                           z3="5.3883"
                           zFract="0.25002842"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36858"
                           xFract="0.13968876"
                           y3="2.8653"
                           yFract="0.63884578"
                           z3="5.54701"
                           zFract="0.24991932"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64738"
                           xFract="0.63729221"
                           y3="0.61094"
                           yFract="0.13621486"
                           z3="5.50561"
                           zFract="0.24804236"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90989"
                           xFract="0.63103894"
                           y3="2.86493"
                           yFract="0.63876329"
                           z3="5.70377"
                           zFract="0.24997812"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24122"
                           xFract="0.29105335"
                           y3="1.28072"
                           yFract="0.28554866"
                           z3="7.5086"
                           zFract="0.3454214"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49373"
                           xFract="0.28477817"
                           y3="3.5175"
                           yFract="0.78425995"
                           z3="8.04916"
                           zFract="0.36355878"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80063"
                           xFract="0.78608715"
                           y3="1.27869"
                           yFract="0.28509605"
                           z3="7.66471"
                           zFract="0.34540011"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10294"
                           xFract="0.78663432"
                           y3="3.54073"
                           yFract="0.7894393"
                           z3="7.82419"
                           zFract="0.34538384"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35184"
                           xFract="0.26723347"
                           y3="3.42848"
                           yFract="0.7644121"
                           z3="10.35101"
                           zFract="0.47264817"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99702"
                           xFract="0.94094331"
                           y3="1.96696"
                           yFract="0.43855237"
                           z3="9.51116"
                           zFract="0.42785779"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.41177"
                           xFract="0.60730176"
                           y3="0.47084"
                           yFract="0.10497824"
                           z3="9.3466"
                           zFract="0.4300573"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.05887"
                           xFract="0.13999883"
                           y3="0.58266"
                           yFract="0.12990957"
                           z3="5.38808"
                           zFract="0.25001728"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36887"
                           xFract="0.13971928"
                           y3="2.86553"
                           yFract="0.63889706"
                           z3="5.54722"
                           zFract="0.249928"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64736"
                           xFract="0.63728057"
                           y3="0.61101"
                           yFract="0.13623047"
                           z3="5.50551"
                           zFract="0.24803759"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91004"
                           xFract="0.63105128"
                           y3="2.86508"
                           yFract="0.63879673"
                           z3="5.70374"
                           zFract="0.24997603"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24086"
                           xFract="0.29099597"
                           y3="1.28061"
                           yFract="0.28552413"
                           z3="7.50849"
                           zFract="0.34541744"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49366"
                           xFract="0.28475686"
                           y3="3.51757"
                           yFract="0.78427556"
                           z3="8.04891"
                           zFract="0.36354708"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80063"
                           xFract="0.78608493"
                           y3="1.27871"
                           yFract="0.28510051"
                           z3="7.66445"
                           zFract="0.34538782"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10293"
                           xFract="0.78664128"
                           y3="3.54065"
                           yFract="0.78942146"
                           z3="7.82462"
                           zFract="0.34540427"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35211"
                           xFract="0.2672468"
                           y3="3.42883"
                           yFract="0.76449014"
                           z3="10.35076"
                           zFract="0.47263502"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99708"
                           xFract="0.94092492"
                           y3="1.96723"
                           yFract="0.43861257"
                           z3="9.51085"
                           zFract="0.42784254"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.41172"
                           xFract="0.60724989"
                           y3="0.47122"
                           yFract="0.10506296"
                           z3="9.34669"
                           zFract="0.43006106"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.05894"
                           xFract="0.13992684"
                           y3="0.58343"
                           yFract="0.13008125"
                           z3="5.38763"
                           zFract="0.24999457"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36946"
                           xFract="0.13978003"
                           y3="2.86601"
                           yFract="0.63900408"
                           z3="5.54763"
                           zFract="0.24994482"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64731"
                           xFract="0.63725757"
                           y3="0.61113"
                           yFract="0.13625722"
                           z3="5.5053"
                           zFract="0.24802763"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91033"
                           xFract="0.63107513"
                           y3="2.86537"
                           yFract="0.63886139"
                           z3="5.7037"
                           zFract="0.24997282"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24014"
                           xFract="0.29088121"
                           y3="1.28039"
                           yFract="0.28547508"
                           z3="7.50827"
                           zFract="0.34540951"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49352"
                           xFract="0.28471314"
                           y3="3.51772"
                           yFract="0.784309"
                           z3="8.04841"
                           zFract="0.36352366"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80063"
                           xFract="0.78608048"
                           y3="1.27875"
                           yFract="0.28510943"
                           z3="7.66392"
                           zFract="0.34536276"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1029"
                           xFract="0.78665213"
                           y3="3.5405"
                           yFract="0.78938802"
                           z3="7.82549"
                           zFract="0.34544563"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35264"
                           xFract="0.26727041"
                           y3="3.42954"
                           yFract="0.76464844"
                           z3="10.35026"
                           zFract="0.47260873"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9972"
                           xFract="0.94088815"
                           y3="1.96777"
                           yFract="0.43873297"
                           z3="9.51023"
                           zFract="0.42781206"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.41161"
                           xFract="0.60714311"
                           y3="0.47199"
                           yFract="0.10523464"
                           z3="9.34686"
                           zFract="0.4300681"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.05889"
                           xFract="0.13997715"
                           y3="0.58289"
                           yFract="0.12996085"
                           z3="5.38794"
                           zFract="0.25001023"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36906"
                           xFract="0.13973935"
                           y3="2.86568"
                           yFract="0.63893051"
                           z3="5.54735"
                           zFract="0.24993333"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64735"
                           xFract="0.63727419"
                           y3="0.61105"
                           yFract="0.13623939"
                           z3="5.50544"
                           zFract="0.24803425"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91013"
                           xFract="0.63105868"
                           y3="2.86517"
                           yFract="0.6388168"
                           z3="5.70373"
                           zFract="0.24997514"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24064"
                           xFract="0.29096121"
                           y3="1.28054"
                           yFract="0.28550853"
                           z3="7.50842"
                           zFract="0.34541489"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49361"
                           xFract="0.28474164"
                           y3="3.51762"
                           yFract="0.78428671"
                           z3="8.04876"
                           zFract="0.36354007"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80063"
                           xFract="0.78608382"
                           y3="1.27872"
                           yFract="0.28510274"
                           z3="7.66428"
                           zFract="0.34537978"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10292"
                           xFract="0.78664378"
                           y3="3.54061"
                           yFract="0.78941255"
                           z3="7.82489"
                           zFract="0.3454171"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35227"
                           xFract="0.26725329"
                           y3="3.42905"
                           yFract="0.76453919"
                           z3="10.3506"
                           zFract="0.47262664"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99711"
                           xFract="0.94091295"
                           y3="1.96739"
                           yFract="0.43864824"
                           z3="9.51066"
                           zFract="0.42783323"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.41169"
                           xFract="0.60721744"
                           y3="0.47146"
                           yFract="0.10511647"
                           z3="9.34674"
                           zFract="0.4300631"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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="1.05919"
                           xFract="0.13990743"
                           y3="0.58404"
                           yFract="0.13021725"
                           z3="5.38721"
                           zFract="0.24997303"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37044"
                           xFract="0.1399284"
                           y3="2.86638"
                           yFract="0.63908658"
                           z3="5.54775"
                           zFract="0.24994704"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64729"
                           xFract="0.63722816"
                           y3="0.61136"
                           yFract="0.1363085"
                           z3="5.50579"
                           zFract="0.24805041"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91031"
                           xFract="0.63100574"
                           y3="2.86596"
                           yFract="0.63899294"
                           z3="5.70383"
                           zFract="0.24997802"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24023"
                           xFract="0.29096302"
                           y3="1.27981"
                           yFract="0.28534577"
                           z3="7.50771"
                           zFract="0.34538382"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49289"
                           xFract="0.28469574"
                           y3="3.51678"
                           yFract="0.78409942"
                           z3="8.04865"
                           zFract="0.36353836"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79995"
                           xFract="0.78597345"
                           y3="1.27853"
                           yFract="0.28506038"
                           z3="7.66299"
                           zFract="0.34532124"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10271"
                           xFract="0.78652211"
                           y3="3.54134"
                           yFract="0.78957531"
                           z3="7.82564"
                           zFract="0.34545185"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35222"
                           xFract="0.26714034"
                           y3="3.42998"
                           yFract="0.76474654"
                           z3="10.35007"
                           zFract="0.47260025"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99748"
                           xFract="0.94082789"
                           y3="1.9688"
                           yFract="0.43896261"
                           z3="9.51092"
                           zFract="0.42784207"/>
                     <atom elementType="Cl"
                           id="a19"
                           x3="3.41243"
                           xFract="0.60719835"
                           y3="0.47292"
                           yFract="0.10544199"
                           z3="9.34628"
                           zFract="0.43003684"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                     <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a19" order="S"/>
                     <bond atomRefs2="a16 a18" 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">-23.90535369</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-23.89614119</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-23.90228285</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.3263</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5084616E-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="1.05919"
                        xFract="0.13990743"
                        y3="0.58404"
                        yFract="0.13021725"
                        z3="5.38721"
                        zFract="0.24997303"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.37044"
                        xFract="0.1399284"
                        y3="2.86638"
                        yFract="0.63908658"
                        z3="5.54775"
                        zFract="0.24994704"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64729"
                        xFract="0.63722816"
                        y3="0.61136"
                        yFract="0.1363085"
                        z3="5.50579"
                        zFract="0.24805041"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.91031"
                        xFract="0.63100574"
                        y3="2.86596"
                        yFract="0.63899294"
                        z3="5.70383"
                        zFract="0.24997802"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.24023"
                        xFract="0.29096302"
                        y3="1.27981"
                        yFract="0.28534577"
                        z3="7.50771"
                        zFract="0.34538382"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.49289"
                        xFract="0.28469574"
                        y3="3.51678"
                        yFract="0.78409942"
                        z3="8.04865"
                        zFract="0.36353836"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.79995"
                        xFract="0.78597345"
                        y3="1.27853"
                        yFract="0.28506038"
                        z3="7.66299"
                        zFract="0.34532124"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10271"
                        xFract="0.78652211"
                        y3="3.54134"
                        yFract="0.78957531"
                        z3="7.82564"
                        zFract="0.34545185"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.35222"
                        xFract="0.26714034"
                        y3="3.42998"
                        yFract="0.76474654"
                        z3="10.35007"
                        zFract="0.47260025"/>
                  <atom elementType="Cl"
                        id="a18"
                        x3="5.99748"
                        xFract="0.94082789"
                        y3="1.9688"
                        yFract="0.43896261"
                        z3="9.51092"
                        zFract="0.42784207"/>
                  <atom elementType="Cl"
                        id="a19"
                        x3="3.41243"
                        xFract="0.60719835"
                        y3="0.47292"
                        yFract="0.10544199"
                        z3="9.34628"
                        zFract="0.43003684"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" 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 a12" order="S"/>
                  <bond atomRefs2="a6 a8" 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 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a18" 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>
