<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-26T14:43:34.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.06565642"
                        xFract="0.13694041"
                        y3="0.6220112"
                        yFract="0.13868329"
                        z3="5.35618209"
                        zFract="0.248428"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35217798"
                        xFract="0.1387728"
                        y3="2.8449958"
                        yFract="0.63431877"
                        z3="5.53902955"
                        zFract="0.24962428"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65179571"
                        xFract="0.6368565"
                        y3="0.62254964"
                        yFract="0.13880334"
                        z3="5.51352376"
                        zFract="0.24838336"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93858868"
                        xFract="0.63880943"
                        y3="2.84492135"
                        yFract="0.63430217"
                        z3="5.69695573"
                        zFract="0.24960744"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22828463"
                        xFract="0.28764859"
                        y3="1.28885938"
                        yFract="0.28736341"
                        z3="7.59085851"
                        zFract="0.34932359"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51545981"
                        xFract="0.2912149"
                        y3="3.4973696"
                        yFract="0.77977169"
                        z3="7.76917023"
                        zFract="0.3503283"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81385871"
                        xFract="0.78758427"
                        y3="1.28823756"
                        yFract="0.28722477"
                        z3="7.74887889"
                        zFract="0.34931452"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10082926"
                        xFract="0.79102034"
                        y3="3.49756426"
                        yFract="0.77981509"
                        z3="7.926905"
                        zFract="0.35030499"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.37627567"
                        xFract="0.42544004"
                        y3="2.04652998"
                        yFract="0.45629325"
                        z3="9.92780512"
                        zFract="0.45493173"/>
                  <atom elementType="Cl"
                        id="a18"
                        x3="5.96223741"
                        xFract="0.9257098"
                        y3="2.04357492"
                        yFract="0.45563439"
                        z3="10.08594685"
                        zFract="0.45493116"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.45101805"
                        xFract="0.57817907"
                        y3="4.28283463"
                        yFract="0.95489856"
                        z3="9.87270854"
                        zFract="0.44261238"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.76263703"
                        xFract="0.44864917"
                        y3="4.25083312"
                        yFract="0.94776352"
                        z3="9.91199483"
                        zFract="0.44650449"/>
               </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="H2Cl2Cu16">
                  <atomArray count="2 2 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1087.6420000000003</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.0656564"
                        xFract="0.13694041"
                        y3="0.62201119"
                        yFract="0.13868329"
                        z3="5.35618205"
                        zFract="0.248428"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35217798"
                        xFract="0.1387728"
                        y3="2.84499578"
                        yFract="0.63431877"
                        z3="5.53902944"
                        zFract="0.24962428"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65179571"
                        xFract="0.6368565"
                        y3="0.62254965"
                        yFract="0.13880334"
                        z3="5.5135237"
                        zFract="0.24838336"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93858866"
                        xFract="0.63880943"
                        y3="2.84492136"
                        yFract="0.63430217"
                        z3="5.69695564"
                        zFract="0.24960744"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22828461"
                        xFract="0.28764859"
                        y3="1.2888594"
                        yFract="0.28736341"
                        z3="7.59085855"
                        zFract="0.34932359"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51545982"
                        xFract="0.2912149"
                        y3="3.49736959"
                        yFract="0.77977169"
                        z3="7.76917023"
                        zFract="0.3503283"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81385871"
                        xFract="0.78758427"
                        y3="1.28823756"
                        yFract="0.28722477"
                        z3="7.74887894"
                        zFract="0.34931452"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10082925"
                        xFract="0.79102034"
                        y3="3.49756424"
                        yFract="0.77981509"
                        z3="7.92690489"
                        zFract="0.35030499"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.37627566"
                        xFract="0.42544004"
                        y3="2.04652999"
                        yFract="0.45629325"
                        z3="9.92780505"
                        zFract="0.45493173"/>
                  <atom elementType="Cl"
                        id="a18"
                        x3="5.96223743"
                        xFract="0.9257098"
                        y3="2.04357493"
                        yFract="0.45563439"
                        z3="10.08594684"
                        zFract="0.45493116"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.45101808"
                        xFract="0.57817907"
                        y3="4.28283464"
                        yFract="0.95489856"
                        z3="9.87270863"
                        zFract="0.44261238"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.76263704"
                        xFract="0.44864917"
                        y3="4.25083312"
                        yFract="0.94776352"
                        z3="9.91199485"
                        zFract="0.44650449"/>
               </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="H2Cl2Cu16">
                  <atomArray count="2 2 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1087.6420000000003</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">192.0000</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="3">PAW_PBE Cu 05Jan2001|PAW_PBE Cl 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu Cl H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 35.453 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">16 2 2</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="1.06566"
                           xFract="0.13694124"
                           y3="0.62201"
                           yFract="0.13868302"
                           z3="5.35618"
                           zFract="0.24842789"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35218"
                           xFract="0.13877272"
                           y3="2.8450"
                           yFract="0.63431971"
                           z3="5.53903"
                           zFract="0.24962429"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6518"
                           xFract="0.63685729"
                           y3="0.62255"
                           yFract="0.13880342"
                           z3="5.51352"
                           zFract="0.24838317"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93859"
                           xFract="0.63880984"
                           y3="2.84492"
                           yFract="0.63430187"
                           z3="5.69696"
                           zFract="0.24960764"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22828"
                           xFract="0.28764763"
                           y3="1.28886"
                           yFract="0.28736355"
                           z3="7.59086"
                           zFract="0.34932367"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51546"
                           xFract="0.29121489"
                           y3="3.49737"
                           yFract="0.77977178"
                           z3="7.76917"
                           zFract="0.35032829"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81386"
                           xFract="0.78758425"
                           y3="1.28824"
                           yFract="0.28722531"
                           z3="7.74888"
                           zFract="0.34931456"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10083"
                           xFract="0.79102096"
                           y3="3.49756"
                           yFract="0.77981414"
                           z3="7.9269"
                           zFract="0.35030476"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37628"
                           xFract="0.42544088"
                           y3="2.04653"
                           yFract="0.45629325"
                           z3="9.92781"
                           zFract="0.45493195"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96224"
                           xFract="0.92571085"
                           y3="2.04357"
                           yFract="0.45563329"
                           z3="10.08595"
                           zFract="0.45493131"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.45102"
                           xFract="0.57817996"
                           y3="4.28283"
                           yFract="0.95489753"
                           z3="9.87271"
                           zFract="0.44261245"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76264"
                           xFract="0.44865009"
                           y3="4.25083"
                           yFract="0.94776282"
                           z3="9.91199"
                           zFract="0.44650426"/>
                  </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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06549"
                           xFract="0.1370683"
                           y3="0.62057"
                           yFract="0.13836196"
                           z3="5.35975"
                           zFract="0.24859911"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35207"
                           xFract="0.13862485"
                           y3="2.84614"
                           yFract="0.63457388"
                           z3="5.53965"
                           zFract="0.24965193"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65152"
                           xFract="0.6369642"
                           y3="0.6211"
                           yFract="0.13848013"
                           z3="5.51707"
                           zFract="0.24855378"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93857"
                           xFract="0.63867047"
                           y3="2.84614"
                           yFract="0.63457388"
                           z3="5.69739"
                           zFract="0.24962593"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22786"
                           xFract="0.28777078"
                           y3="1.28702"
                           yFract="0.2869533"
                           z3="7.58797"
                           zFract="0.3491917"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51446"
                           xFract="0.29083387"
                           y3="3.49906"
                           yFract="0.78014858"
                           z3="7.76634"
                           zFract="0.35019492"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81439"
                           xFract="0.78796881"
                           y3="1.2857"
                           yFract="0.286659"
                           z3="7.74756"
                           zFract="0.34925504"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10189"
                           xFract="0.79103819"
                           y3="3.49925"
                           yFract="0.78019094"
                           z3="7.92268"
                           zFract="0.35009991"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37867"
                           xFract="0.42504664"
                           y3="2.05424"
                           yFract="0.45801227"
                           z3="9.92768"
                           zFract="0.45490605"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96518"
                           xFract="0.92719883"
                           y3="2.03529"
                           yFract="0.45378719"
                           z3="10.08588"
                           zFract="0.45493335"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.46654"
                           xFract="0.58096164"
                           y3="4.2848"
                           yFract="0.95533676"
                           z3="9.87371"
                           zFract="0.44261153"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.74204"
                           xFract="0.44467195"
                           y3="4.25079"
                           yFract="0.94775391"
                           z3="9.91394"
                           zFract="0.44665571"/>
                  </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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06536"
                           xFract="0.13718088"
                           y3="0.61933"
                           yFract="0.13808549"
                           z3="5.36279"
                           zFract="0.24874489"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35198"
                           xFract="0.13849861"
                           y3="2.84712"
                           yFract="0.63479238"
                           z3="5.54017"
                           zFract="0.24967508"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65129"
                           xFract="0.63705634"
                           y3="0.61987"
                           yFract="0.13820589"
                           z3="5.52011"
                           zFract="0.24869983"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93855"
                           xFract="0.6385511"
                           y3="2.84718"
                           yFract="0.63480576"
                           z3="5.69776"
                           zFract="0.2496417"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2275"
                           xFract="0.28787555"
                           y3="1.28545"
                           yFract="0.28660326"
                           z3="7.5855"
                           zFract="0.3490789"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5136"
                           xFract="0.29050657"
                           y3="3.50051"
                           yFract="0.78047187"
                           z3="7.76393"
                           zFract="0.35008135"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81484"
                           xFract="0.7882957"
                           y3="1.28354"
                           yFract="0.2861774"
                           z3="7.74643"
                           zFract="0.34920407"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10279"
                           xFract="0.79105226"
                           y3="3.50069"
                           yFract="0.780512"
                           z3="7.91908"
                           zFract="0.34992517"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38071"
                           xFract="0.42471135"
                           y3="2.06081"
                           yFract="0.45947712"
                           z3="9.92758"
                           zFract="0.45488447"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96769"
                           xFract="0.9284693"
                           y3="2.02822"
                           yFract="0.45221087"
                           z3="10.08582"
                           zFract="0.45493509"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.47978"
                           xFract="0.58333473"
                           y3="4.28648"
                           yFract="0.95571133"
                           z3="9.87456"
                           zFract="0.44261059"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72447"
                           xFract="0.44127961"
                           y3="4.25075"
                           yFract="0.94774499"
                           z3="9.9156"
                           zFract="0.44678474"/>
                  </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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06512"
                           xFract="0.13735217"
                           y3="0.61737"
                           yFract="0.13764849"
                           z3="5.36769"
                           zFract="0.24897989"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35187"
                           xFract="0.13831186"
                           y3="2.84861"
                           yFract="0.63512459"
                           z3="5.54086"
                           zFract="0.24970544"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65094"
                           xFract="0.63719969"
                           y3="0.61797"
                           yFract="0.13778227"
                           z3="5.52498"
                           zFract="0.24893363"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93852"
                           xFract="0.63837093"
                           y3="2.84875"
                           yFract="0.6351558"
                           z3="5.69823"
                           zFract="0.24966133"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2269"
                           xFract="0.28805276"
                           y3="1.28281"
                           yFract="0.28601464"
                           z3="7.58153"
                           zFract="0.34889785"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51227"
                           xFract="0.29000954"
                           y3="3.50267"
                           yFract="0.78095346"
                           z3="7.7600"
                           zFract="0.34989628"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81561"
                           xFract="0.78881885"
                           y3="1.28017"
                           yFract="0.28542603"
                           z3="7.74464"
                           zFract="0.34912308"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10408"
                           xFract="0.79102622"
                           y3="3.50317"
                           yFract="0.78106494"
                           z3="7.91328"
                           zFract="0.34964383"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38423"
                           xFract="0.42414242"
                           y3="2.07206"
                           yFract="0.46198541"
                           z3="9.92731"
                           zFract="0.4548428"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97179"
                           xFract="0.93060469"
                           y3="2.01613"
                           yFract="0.44951529"
                           z3="10.08561"
                           zFract="0.45493355"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.47553"
                           xFract="0.58234315"
                           y3="4.28801"
                           yFract="0.95605246"
                           z3="9.87734"
                           zFract="0.44275138"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72154"
                           xFract="0.44058321"
                           y3="4.25192"
                           yFract="0.94800585"
                           z3="9.9167"
                           zFract="0.44684311"/>
                  </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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06443"
                           xFract="0.13787404"
                           y3="0.61147"
                           yFract="0.13633303"
                           z3="5.38237"
                           zFract="0.24968389"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35153"
                           xFract="0.13774968"
                           y3="2.85308"
                           yFract="0.63612122"
                           z3="5.54292"
                           zFract="0.24979608"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64987"
                           xFract="0.63762588"
                           y3="0.61227"
                           yFract="0.1365114"
                           z3="5.53962"
                           zFract="0.24963651"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93841"
                           xFract="0.63782545"
                           y3="2.85347"
                           yFract="0.63620817"
                           z3="5.69965"
                           zFract="0.24972071"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22509"
                           xFract="0.28858134"
                           y3="1.2749"
                           yFract="0.28425103"
                           z3="7.56963"
                           zFract="0.34835521"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50829"
                           xFract="0.28852041"
                           y3="3.50915"
                           yFract="0.78239824"
                           z3="7.74821"
                           zFract="0.34934105"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81791"
                           xFract="0.79038634"
                           y3="1.27006"
                           yFract="0.28317191"
                           z3="7.73926"
                           zFract="0.34887966"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10795"
                           xFract="0.79094921"
                           y3="3.5106"
                           yFract="0.78272153"
                           z3="7.8959"
                           zFract="0.3488008"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3948"
                           xFract="0.42243645"
                           y3="2.10582"
                           yFract="0.46951252"
                           z3="9.9265"
                           zFract="0.45471772"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98407"
                           xFract="0.93701033"
                           y3="1.97983"
                           yFract="0.44142186"
                           z3="10.0850"
                           zFract="0.45492998"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.46279"
                           xFract="0.57936814"
                           y3="4.29262"
                           yFract="0.9570803"
                           z3="9.88567"
                           zFract="0.4431732"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.71274"
                           xFract="0.43848986"
                           y3="4.25545"
                           yFract="0.9487929"
                           z3="9.9200"
                           zFract="0.4470182"/>
                  </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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06303"
                           xFract="0.1389128"
                           y3="0.59968"
                           yFract="0.13370434"
                           z3="5.41174"
                           zFract="0.25109241"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35086"
                           xFract="0.13662614"
                           y3="2.86203"
                           yFract="0.63811671"
                           z3="5.54704"
                           zFract="0.24997732"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64774"
                           xFract="0.63848131"
                           y3="0.60086"
                           yFract="0.13396743"
                           z3="5.56889"
                           zFract="0.25104178"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93818"
                           xFract="0.63673256"
                           y3="2.86291"
                           yFract="0.63831291"
                           z3="5.7025"
                           zFract="0.24983999"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22149"
                           xFract="0.28964236"
                           y3="1.25908"
                           yFract="0.28072382"
                           z3="7.54583"
                           zFract="0.34726986"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50033"
                           xFract="0.28554215"
                           y3="3.52211"
                           yFract="0.7852878"
                           z3="7.72463"
                           zFract="0.34823058"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82252"
                           xFract="0.79352438"
                           y3="1.24983"
                           yFract="0.27866144"
                           z3="7.7285"
                           zFract="0.34839282"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11568"
                           xFract="0.79079437"
                           y3="3.52545"
                           yFract="0.78603248"
                           z3="7.86114"
                           zFract="0.34711477"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41593"
                           xFract="0.41902479"
                           y3="2.17332"
                           yFract="0.48456229"
                           z3="9.92488"
                           zFract="0.45446764"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00865"
                           xFract="0.94982436"
                           y3="1.90724"
                           yFract="0.42523723"
                           z3="10.08376"
                           zFract="0.45492182"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.43731"
                           xFract="0.57341924"
                           y3="4.30183"
                           yFract="0.95913376"
                           z3="9.90234"
                           zFract="0.44401732"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69514"
                           xFract="0.43430317"
                           y3="4.26251"
                           yFract="0.95036699"
                           z3="9.9266"
                           zFract="0.44736838"/>
                  </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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06255"
                           xFract="0.13866229"
                           y3="0.6011"
                           yFract="0.13402094"
                           z3="5.40727"
                           zFract="0.25088066"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35167"
                           xFract="0.1371026"
                           y3="2.85915"
                           yFract="0.63747458"
                           z3="5.54172"
                           zFract="0.24972896"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64843"
                           xFract="0.63827153"
                           y3="0.60395"
                           yFract="0.13465637"
                           z3="5.56509"
                           zFract="0.25085546"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93758"
                           xFract="0.63697529"
                           y3="2.85968"
                           yFract="0.63759275"
                           z3="5.69931"
                           zFract="0.2496967"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22091"
                           xFract="0.28927034"
                           y3="1.26142"
                           yFract="0.28124554"
                           z3="7.5474"
                           zFract="0.34734165"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50093"
                           xFract="0.28639893"
                           y3="3.51544"
                           yFract="0.78380066"
                           z3="7.72597"
                           zFract="0.34830317"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8221"
                           xFract="0.79295117"
                           y3="1.25426"
                           yFract="0.27964915"
                           z3="7.73262"
                           zFract="0.34858089"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11398"
                           xFract="0.79078112"
                           y3="3.52261"
                           yFract="0.78539928"
                           z3="7.85986"
                           zFract="0.34706407"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41899"
                           xFract="0.41848577"
                           y3="2.1835"
                           yFract="0.48683201"
                           z3="9.91814"
                           zFract="0.45412402"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00869"
                           xFract="0.9506162"
                           y3="1.90018"
                           yFract="0.42366313"
                           z3="10.07784"
                           zFract="0.45465437"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.42911"
                           xFract="0.57177397"
                           y3="4.30237"
                           yFract="0.95925416"
                           z3="9.90817"
                           zFract="0.44431496"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70241"
                           xFract="0.43562649"
                           y3="4.26325"
                           yFract="0.95053198"
                           z3="9.93028"
                           zFract="0.44751968"/>
                  </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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
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                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06223"
                           xFract="0.13849492"
                           y3="0.60205"
                           yFract="0.13423275"
                           z3="5.40429"
                           zFract="0.25073949"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3522"
                           xFract="0.13741719"
                           y3="2.85724"
                           yFract="0.63704873"
                           z3="5.53818"
                           zFract="0.24956371"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64889"
                           xFract="0.63813056"
                           y3="0.60602"
                           yFract="0.1351179"
                           z3="5.56256"
                           zFract="0.25073139"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93718"
                           xFract="0.63713786"
                           y3="2.85752"
                           yFract="0.63711116"
                           z3="5.69718"
                           zFract="0.24960104"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22053"
                           xFract="0.28902362"
                           y3="1.26298"
                           yFract="0.28159336"
                           z3="7.54845"
                           zFract="0.34738964"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50133"
                           xFract="0.28697049"
                           y3="3.51099"
                           yFract="0.78280849"
                           z3="7.72687"
                           zFract="0.34835189"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82182"
                           xFract="0.79256941"
                           y3="1.25721"
                           yFract="0.28030688"
                           z3="7.73537"
                           zFract="0.34870643"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11284"
                           xFract="0.79077064"
                           y3="3.52072"
                           yFract="0.78497788"
                           z3="7.85901"
                           zFract="0.34703044"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42102"
                           xFract="0.41812411"
                           y3="2.19029"
                           yFract="0.48834591"
                           z3="9.91364"
                           zFract="0.45389465"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00872"
                           xFract="0.95114399"
                           y3="1.89548"
                           yFract="0.42261523"
                           z3="10.07389"
                           zFract="0.45447589"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.42365"
                           xFract="0.5706773"
                           y3="4.30274"
                           yFract="0.95933665"
                           z3="9.91206"
                           zFract="0.44451351"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70727"
                           xFract="0.43651165"
                           y3="4.26374"
                           yFract="0.95064123"
                           z3="9.93273"
                           zFract="0.44762035"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a5 a10" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06198"
                           xFract="0.13837773"
                           y3="0.60267"
                           yFract="0.13437099"
                           z3="5.40209"
                           zFract="0.25063545"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35257"
                           xFract="0.13764643"
                           y3="2.85582"
                           yFract="0.63673213"
                           z3="5.53549"
                           zFract="0.24943818"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64924"
                           xFract="0.63803496"
                           y3="0.60749"
                           yFract="0.13544565"
                           z3="5.56066"
                           zFract="0.25063834"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93689"
                           xFract="0.63725838"
                           y3="2.85593"
                           yFract="0.63675665"
                           z3="5.69555"
                           zFract="0.24952768"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22018"
                           xFract="0.28883267"
                           y3="1.26409"
                           yFract="0.28184084"
                           z3="7.54922"
                           zFract="0.34742511"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50159"
                           xFract="0.28738504"
                           y3="3.50771"
                           yFract="0.78207718"
                           z3="7.72749"
                           zFract="0.34838585"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82163"
                           xFract="0.79230278"
                           y3="1.25928"
                           yFract="0.28076841"
                           z3="7.73748"
                           zFract="0.34880301"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11204"
                           xFract="0.79076369"
                           y3="3.51939"
                           yFract="0.78468135"
                           z3="7.85822"
                           zFract="0.34699772"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42219"
                           xFract="0.41780166"
                           y3="2.19523"
                           yFract="0.48944733"
                           z3="9.90991"
                           zFract="0.45370715"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00865"
                           xFract="0.95148585"
                           y3="1.89228"
                           yFract="0.42190176"
                           z3="10.07064"
                           zFract="0.4543282"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.42474"
                           xFract="0.57082805"
                           y3="4.30328"
                           yFract="0.95945705"
                           z3="9.91514"
                           zFract="0.44465469"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70623"
                           xFract="0.43629837"
                           y3="4.26385"
                           yFract="0.95066576"
                           z3="9.93502"
                           zFract="0.44773114"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a5 a10" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.06122"
                           xFract="0.13802311"
                           y3="0.60454"
                           yFract="0.13478792"
                           z3="5.39548"
                           zFract="0.25032286"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35366"
                           xFract="0.13832806"
                           y3="2.85158"
                           yFract="0.63578678"
                           z3="5.52742"
                           zFract="0.24906162"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65028"
                           xFract="0.63774735"
                           y3="0.61189"
                           yFract="0.13642667"
                           z3="5.55498"
                           zFract="0.25036018"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93603"
                           xFract="0.63762188"
                           y3="2.85116"
                           yFract="0.63569314"
                           z3="5.69065"
                           zFract="0.24930709"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21914"
                           xFract="0.28825955"
                           y3="1.26744"
                           yFract="0.28258776"
                           z3="7.55152"
                           zFract="0.34753096"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50237"
                           xFract="0.28862646"
                           y3="3.49789"
                           yFract="0.77988772"
                           z3="7.72938"
                           zFract="0.34848911"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82104"
                           xFract="0.79149902"
                           y3="1.26549"
                           yFract="0.28215299"
                           z3="7.74381"
                           zFract="0.34909279"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10962"
                           xFract="0.79074008"
                           y3="3.51539"
                           yFract="0.78378951"
                           z3="7.85586"
                           zFract="0.34690011"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42567"
                           xFract="0.4168285"
                           y3="2.21005"
                           yFract="0.49275159"
                           z3="9.89871"
                           zFract="0.45314428"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00843"
                           xFract="0.95250952"
                           y3="1.88268"
                           yFract="0.41976134"
                           z3="10.06087"
                           zFract="0.45388422"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.42804"
                           xFract="0.57128501"
                           y3="4.30491"
                           yFract="0.95982047"
                           z3="9.92436"
                           zFract="0.44507716"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.70313"
                           xFract="0.43566573"
                           y3="4.26415"
                           yFract="0.95073264"
                           z3="9.94189"
                           zFract="0.4480635"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a5 a10" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.0597"
                           xFract="0.1373161"
                           y3="0.60826"
                           yFract="0.13561733"
                           z3="5.38225"
                           zFract="0.24969724"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35585"
                           xFract="0.13969437"
                           y3="2.84309"
                           yFract="0.63389385"
                           z3="5.51129"
                           zFract="0.24830896"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65238"
                           xFract="0.63717488"
                           y3="0.6207"
                           yFract="0.13839095"
                           z3="5.54362"
                           zFract="0.24980379"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93431"
                           xFract="0.63835"
                           y3="2.84161"
                           yFract="0.63356387"
                           z3="5.68085"
                           zFract="0.24886594"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21706"
                           xFract="0.28711553"
                           y3="1.27412"
                           yFract="0.28407713"
                           z3="7.55612"
                           zFract="0.34774269"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50394"
                           xFract="0.29111347"
                           y3="3.47823"
                           yFract="0.77550433"
                           z3="7.73315"
                           zFract="0.34869517"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81987"
                           xFract="0.78989343"
                           y3="1.27791"
                           yFract="0.28492214"
                           z3="7.75645"
                           zFract="0.3496714"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10479"
                           xFract="0.7906948"
                           y3="3.50739"
                           yFract="0.78200583"
                           z3="7.85114"
                           zFract="0.34670486"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.43265"
                           xFract="0.41488605"
                           y3="2.23969"
                           yFract="0.49936011"
                           z3="9.87633"
                           zFract="0.45201943"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00799"
                           xFract="0.95455574"
                           y3="1.86349"
                           yFract="0.41548275"
                           z3="10.04134"
                           zFract="0.45299671"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.43462"
                           xFract="0.57219394"
                           y3="4.30818"
                           yFract="0.96054955"
                           z3="9.94281"
                           zFract="0.44592262"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69692"
                           xFract="0.4343963"
                           y3="4.26477"
                           yFract="0.95087088"
                           z3="9.95561"
                           zFract="0.44872728"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a5 a10" 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"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05947"
                           xFract="0.13720722"
                           y3="0.60884"
                           yFract="0.13574665"
                           z3="5.38019"
                           zFract="0.24959981"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35619"
                           xFract="0.13990782"
                           y3="2.84176"
                           yFract="0.63359732"
                           z3="5.50877"
                           zFract="0.24819138"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6527"
                           xFract="0.63708459"
                           y3="0.62207"
                           yFract="0.1386964"
                           z3="5.54185"
                           zFract="0.24971712"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93404"
                           xFract="0.63846218"
                           y3="2.84013"
                           yFract="0.63323389"
                           z3="5.67932"
                           zFract="0.24879705"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21674"
                           xFract="0.28693816"
                           y3="1.27516"
                           yFract="0.284309"
                           z3="7.55684"
                           zFract="0.34777582"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50418"
                           xFract="0.29149972"
                           y3="3.47517"
                           yFract="0.77482208"
                           z3="7.73374"
                           zFract="0.3487274"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81968"
                           xFract="0.78964235"
                           y3="1.27984"
                           yFract="0.28535245"
                           z3="7.75843"
                           zFract="0.34976208"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10404"
                           xFract="0.79068863"
                           y3="3.50614"
                           yFract="0.78172713"
                           z3="7.85041"
                           zFract="0.3466747"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.43374"
                           xFract="0.41458368"
                           y3="2.24431"
                           yFract="0.50039018"
                           z3="9.87284"
                           zFract="0.45184402"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00792"
                           xFract="0.95487428"
                           y3="1.8605"
                           yFract="0.4148161"
                           z3="10.0383"
                           zFract="0.45285857"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.43565"
                           xFract="0.57233642"
                           y3="4.30869"
                           yFract="0.96066326"
                           z3="9.94568"
                           zFract="0.44605412"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69595"
                           xFract="0.43419766"
                           y3="4.26487"
                           yFract="0.95089318"
                           z3="9.95775"
                           zFract="0.44883081"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a5 a10" 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"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05885"
                           xFract="0.13717065"
                           y3="0.60809"
                           yFract="0.13557943"
                           z3="5.37881"
                           zFract="0.24953779"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35622"
                           xFract="0.14005022"
                           y3="2.84053"
                           yFract="0.63332308"
                           z3="5.50514"
                           zFract="0.2480222"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65303"
                           xFract="0.63707731"
                           y3="0.62271"
                           yFract="0.13883909"
                           z3="5.54065"
                           zFract="0.24965852"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93386"
                           xFract="0.63858286"
                           y3="2.83873"
                           yFract="0.63292175"
                           z3="5.67698"
                           zFract="0.24868958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21528"
                           xFract="0.28669699"
                           y3="1.27479"
                           yFract="0.28422651"
                           z3="7.55706"
                           zFract="0.34779103"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50368"
                           xFract="0.29178733"
                           y3="3.47171"
                           yFract="0.77405064"
                           z3="7.73295"
                           zFract="0.34869738"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81993"
                           xFract="0.78965625"
                           y3="1.28015"
                           yFract="0.28542157"
                           z3="7.76192"
                           zFract="0.34992539"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10339"
                           xFract="0.79055297"
                           y3="3.50623"
                           yFract="0.7817472"
                           z3="7.84663"
                           zFract="0.34649819"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.43251"
                           xFract="0.41304756"
                           y3="2.2560"
                           yFract="0.50299658"
                           z3="9.86185"
                           zFract="0.45130987"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00826"
                           xFract="0.95575743"
                           y3="1.85314"
                           yFract="0.41317512"
                           z3="10.0285"
                           zFract="0.45240781"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.4364"
                           xFract="0.57234148"
                           y3="4.30995"
                           yFract="0.96094419"
                           z3="9.95443"
                           zFract="0.44646241"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.69922"
                           xFract="0.43473989"
                           y3="4.26568"
                           yFract="0.95107377"
                           z3="9.96478"
                           zFract="0.44915148"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a5 a10" 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"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05702"
                           xFract="0.13706897"
                           y3="0.60582"
                           yFract="0.13507331"
                           z3="5.37466"
                           zFract="0.24935119"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35631"
                           xFract="0.14047744"
                           y3="2.83684"
                           yFract="0.63250036"
                           z3="5.49422"
                           zFract="0.24751323"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65402"
                           xFract="0.6370588"
                           y3="0.6246"
                           yFract="0.13926049"
                           z3="5.53705"
                           zFract="0.24948277"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93329"
                           xFract="0.63893691"
                           y3="2.83455"
                           yFract="0.63198978"
                           z3="5.66996"
                           zFract="0.24836721"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21091"
                           xFract="0.28597765"
                           y3="1.27366"
                           yFract="0.28397456"
                           z3="7.55773"
                           zFract="0.34783711"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50217"
                           xFract="0.29264823"
                           y3="3.46133"
                           yFract="0.77173632"
                           z3="7.73058"
                           zFract="0.34860732"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82068"
                           xFract="0.78969796"
                           y3="1.28108"
                           yFract="0.28562892"
                           z3="7.77239"
                           zFract="0.35041533"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10144"
                           xFract="0.79014599"
                           y3="3.5065"
                           yFract="0.7818074"
                           z3="7.83529"
                           zFract="0.34596869"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42883"
                           xFract="0.40844338"
                           y3="2.29105"
                           yFract="0.5108113"
                           z3="9.82891"
                           zFract="0.44970884"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00929"
                           xFract="0.95841104"
                           y3="1.83104"
                           yFract="0.40824772"
                           z3="9.99911"
                           zFract="0.45105602"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.43863"
                           xFract="0.57235501"
                           y3="4.31371"
                           yFract="0.96178252"
                           z3="9.98069"
                           zFract="0.44768784"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7090"
                           xFract="0.43635743"
                           y3="4.26814"
                           yFract="0.95162225"
                           z3="9.98585"
                           zFract="0.4501126"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a5 a10" 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"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05336"
                           xFract="0.13686561"
                           y3="0.60128"
                           yFract="0.13406107"
                           z3="5.36635"
                           zFract="0.24897752"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3565"
                           xFract="0.14133492"
                           y3="2.82945"
                           yFract="0.63085269"
                           z3="5.47238"
                           zFract="0.24649527"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65599"
                           xFract="0.63701762"
                           y3="0.6284"
                           yFract="0.14010773"
                           z3="5.52985"
                           zFract="0.24913126"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93216"
                           xFract="0.63964692"
                           y3="2.82619"
                           yFract="0.63012584"
                           z3="5.6559"
                           zFract="0.24772151"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20216"
                           xFract="0.28453702"
                           y3="1.2714"
                           yFract="0.28347068"
                           z3="7.55906"
                           zFract="0.34792885"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49915"
                           xFract="0.29437003"
                           y3="3.44057"
                           yFract="0.76710768"
                           z3="7.72583"
                           zFract="0.34842675"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82218"
                           xFract="0.7897836"
                           y3="1.28292"
                           yFract="0.28603917"
                           z3="7.79332"
                           zFract="0.35139477"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09753"
                           xFract="0.78933121"
                           y3="3.50703"
                           yFract="0.78192557"
                           z3="7.81261"
                           zFract="0.34490974"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42148"
                           xFract="0.39923473"
                           y3="2.36117"
                           yFract="0.52644522"
                           z3="9.76301"
                           zFract="0.44650579"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.01134"
                           xFract="0.9637152"
                           y3="1.78685"
                           yFract="0.39839514"
                           z3="9.94034"
                           zFract="0.44835293"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.4431"
                           xFract="0.57238178"
                           y3="4.32125"
                           yFract="0.96346363"
                           z3="10.0332"
                           zFract="0.45013818"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.72858"
                           xFract="0.4395975"
                           y3="4.27305"
                           yFract="0.95271698"
                           z3="10.02799"
                           zFract="0.45203478"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a5 a10" 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"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04603"
                           xFract="0.13645584"
                           y3="0.59221"
                           yFract="0.13203883"
                           z3="5.34974"
                           zFract="0.24823066"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35686"
                           xFract="0.14304602"
                           y3="2.81467"
                           yFract="0.62755735"
                           z3="5.42871"
                           zFract="0.2444599"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65993"
                           xFract="0.63693638"
                           y3="0.63599"
                           yFract="0.1418"
                           z3="5.51546"
                           zFract="0.24842873"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92989"
                           xFract="0.64106503"
                           y3="2.80947"
                           yFract="0.62639796"
                           z3="5.6278"
                           zFract="0.24643108"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18465"
                           xFract="0.28165272"
                           y3="1.26689"
                           yFract="0.28246513"
                           z3="7.56173"
                           zFract="0.34811279"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49312"
                           xFract="0.29781556"
                           y3="3.39905"
                           yFract="0.7578504"
                           z3="7.71635"
                           zFract="0.34806651"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82518"
                           xFract="0.78995265"
                           y3="1.28662"
                           yFract="0.28686412"
                           z3="7.8352"
                           zFract="0.35335456"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08973"
                           xFract="0.7877033"
                           y3="3.50811"
                           yFract="0.78216636"
                           z3="7.76726"
                           zFract="0.34279221"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40677"
                           xFract="0.38081771"
                           y3="2.50139"
                           yFract="0.5577086"
                           z3="9.63122"
                           zFract="0.44010021"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.01544"
                           xFract="0.97432353"
                           y3="1.69847"
                           yFract="0.37868998"
                           z3="9.82279"
                           zFract="0.44294627"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.45203"
                           xFract="0.5724345"
                           y3="4.33632"
                           yFract="0.96682363"
                           z3="10.13821"
                           zFract="0.45503842"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76773"
                           xFract="0.44607459"
                           y3="4.28288"
                           yFract="0.95490868"
                           z3="10.11228"
                           zFract="0.45587964"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a5 a10" 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"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.0490"
                           xFract="0.13662132"
                           y3="0.59589"
                           yFract="0.13285932"
                           z3="5.35647"
                           zFract="0.24853326"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35671"
                           xFract="0.14235176"
                           y3="2.82066"
                           yFract="0.62889287"
                           z3="5.44641"
                           zFract="0.24528487"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65833"
                           xFract="0.63696801"
                           y3="0.63292"
                           yFract="0.14111551"
                           z3="5.52129"
                           zFract="0.24871336"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93081"
                           xFract="0.64048989"
                           y3="2.81625"
                           yFract="0.62790962"
                           z3="5.63919"
                           zFract="0.24695414"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19175"
                           xFract="0.28282211"
                           y3="1.26872"
                           yFract="0.28287314"
                           z3="7.56065"
                           zFract="0.34803833"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49556"
                           xFract="0.29641811"
                           y3="3.41588"
                           yFract="0.76160281"
                           z3="7.72019"
                           zFract="0.34821242"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82396"
                           xFract="0.78988339"
                           y3="1.28512"
                           yFract="0.28652968"
                           z3="7.81823"
                           zFract="0.35256046"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09289"
                           xFract="0.78836308"
                           y3="3.50767"
                           yFract="0.78206826"
                           z3="7.78564"
                           zFract="0.34365043"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41273"
                           xFract="0.38828162"
                           y3="2.44456"
                           yFract="0.54503781"
                           z3="9.68463"
                           zFract="0.44269618"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.01378"
                           xFract="0.97002435"
                           y3="1.73429"
                           yFract="0.38667639"
                           z3="9.87043"
                           zFract="0.44513744"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.44841"
                           xFract="0.57241324"
                           y3="4.33021"
                           yFract="0.96546135"
                           z3="10.09565"
                           zFract="0.45305238"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.75186"
                           xFract="0.44344849"
                           y3="4.2789"
                           yFract="0.9540213"
                           z3="10.07812"
                           zFract="0.45432145"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a5 a10" 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"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04791"
                           xFract="0.13656163"
                           y3="0.59453"
                           yFract="0.1325561"
                           z3="5.3540"
                           zFract="0.24842222"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35677"
                           xFract="0.1426077"
                           y3="2.81846"
                           yFract="0.62840236"
                           z3="5.4399"
                           zFract="0.24498143"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65892"
                           xFract="0.63695658"
                           y3="0.63405"
                           yFract="0.14136746"
                           z3="5.51914"
                           zFract="0.2486084"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93047"
                           xFract="0.6407007"
                           y3="2.81376"
                           yFract="0.62735445"
                           z3="5.6350"
                           zFract="0.24676172"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18914"
                           xFract="0.28239193"
                           y3="1.26805"
                           yFract="0.28272376"
                           z3="7.56105"
                           zFract="0.34806584"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49466"
                           xFract="0.2969327"
                           y3="3.40968"
                           yFract="0.76022046"
                           z3="7.71878"
                           zFract="0.34815889"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82441"
                           xFract="0.7899093"
                           y3="1.28567"
                           yFract="0.28665231"
                           z3="7.82447"
                           zFract="0.35285245"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09173"
                           xFract="0.78812105"
                           y3="3.50783"
                           yFract="0.78210393"
                           z3="7.77888"
                           zFract="0.34333478"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41054"
                           xFract="0.38553703"
                           y3="2.46546"
                           yFract="0.54969767"
                           z3="9.66499"
                           zFract="0.44174158"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.01439"
                           xFract="0.97160608"
                           y3="1.72111"
                           yFract="0.38373778"
                           z3="9.8529"
                           zFract="0.44433116"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.44974"
                           xFract="0.57242048"
                           y3="4.33246"
                           yFract="0.96596301"
                           z3="10.11131"
                           zFract="0.45378315"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.7577"
                           xFract="0.44441538"
                           y3="4.28036"
                           yFract="0.95434682"
                           z3="10.09069"
                           zFract="0.45489483"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a5 a10" 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"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04774"
                           xFract="0.13655876"
                           y3="0.59426"
                           yFract="0.1324959"
                           z3="5.35372"
                           zFract="0.24840996"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35675"
                           xFract="0.14263715"
                           y3="2.81816"
                           yFract="0.62833547"
                           z3="5.43898"
                           zFract="0.24493861"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65898"
                           xFract="0.63695707"
                           y3="0.63415"
                           yFract="0.14138975"
                           z3="5.51892"
                           zFract="0.24859769"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93043"
                           xFract="0.64073073"
                           y3="2.81342"
                           yFract="0.62727865"
                           z3="5.6344"
                           zFract="0.24673412"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18872"
                           xFract="0.28233406"
                           y3="1.26784"
                           yFract="0.28267694"
                           z3="7.56106"
                           zFract="0.34806787"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4945"
                           xFract="0.29698062"
                           y3="3.40897"
                           yFract="0.76006216"
                           z3="7.71825"
                           zFract="0.34813555"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82447"
                           xFract="0.78992645"
                           y3="1.28562"
                           yFract="0.28664116"
                           z3="7.82543"
                           zFract="0.35289763"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09157"
                           xFract="0.78808012"
                           y3="3.50792"
                           yFract="0.782124"
                           z3="7.77777"
                           zFract="0.34328276"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.4101"
                           xFract="0.38506436"
                           y3="2.46895"
                           yFract="0.5504758"
                           z3="9.66187"
                           zFract="0.44158991"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.01435"
                           xFract="0.97185602"
                           y3="1.71879"
                           yFract="0.38322052"
                           z3="9.8499"
                           zFract="0.4441937"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.4506"
                           xFract="0.57254121"
                           y3="4.33287"
                           yFract="0.96605442"
                           z3="10.11397"
                           zFract="0.4539054"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.75824"
                           xFract="0.44449756"
                           y3="4.28056"
                           yFract="0.95439141"
                           z3="10.09282"
                           zFract="0.45499336"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a5 a10" 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"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04724"
                           xFract="0.13655538"
                           y3="0.59342"
                           yFract="0.13230861"
                           z3="5.3529"
                           zFract="0.24837414"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35669"
                           xFract="0.14272661"
                           y3="2.81725"
                           yFract="0.62813258"
                           z3="5.43621"
                           zFract="0.2448097"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65917"
                           xFract="0.63695826"
                           y3="0.63447"
                           yFract="0.1414611"
                           z3="5.51823"
                           zFract="0.24856407"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93029"
                           xFract="0.64081584"
                           y3="2.81241"
                           yFract="0.62705346"
                           z3="5.63261"
                           zFract="0.24665181"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18748"
                           xFract="0.28216208"
                           y3="1.26723"
                           yFract="0.28254094"
                           z3="7.5611"
                           zFract="0.34807435"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49401"
                           xFract="0.29712578"
                           y3="3.40681"
                           yFract="0.75958057"
                           z3="7.71666"
                           zFract="0.3480656"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82465"
                           xFract="0.78997902"
                           y3="1.28546"
                           yFract="0.28660549"
                           z3="7.82831"
                           zFract="0.35303316"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09109"
                           xFract="0.78795512"
                           y3="3.50821"
                           yFract="0.78218866"
                           z3="7.77442"
                           zFract="0.34312571"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40879"
                           xFract="0.38365161"
                           y3="2.47939"
                           yFract="0.55280349"
                           z3="9.65254"
                           zFract="0.44113635"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.01424"
                           xFract="0.97260663"
                           y3="1.71184"
                           yFract="0.38167095"
                           z3="9.8409"
                           zFract="0.44378128"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.4532"
                           xFract="0.57290948"
                           y3="4.33408"
                           yFract="0.9663242"
                           z3="10.12197"
                           zFract="0.45427307"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.75987"
                           xFract="0.44474494"
                           y3="4.28117"
                           yFract="0.95452742"
                           z3="10.09922"
                           zFract="0.4552894"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a5 a10" 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"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04623"
                           xFract="0.13654671"
                           y3="0.59174"
                           yFract="0.13193404"
                           z3="5.35125"
                           zFract="0.24830207"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35657"
                           xFract="0.14290555"
                           y3="2.81543"
                           yFract="0.62772679"
                           z3="5.43068"
                           zFract="0.24455235"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65955"
                           xFract="0.63696176"
                           y3="0.6351"
                           yFract="0.14160156"
                           z3="5.51687"
                           zFract="0.2484978"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93001"
                           xFract="0.64098605"
                           y3="2.81039"
                           yFract="0.62660308"
                           z3="5.62902"
                           zFract="0.24648672"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18499"
                           xFract="0.28181729"
                           y3="1.2660"
                           yFract="0.2822667"
                           z3="7.56117"
                           zFract="0.34808689"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49303"
                           xFract="0.29741611"
                           y3="3.40249"
                           yFract="0.75861738"
                           z3="7.71348"
                           zFract="0.34792571"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82501"
                           xFract="0.79008416"
                           y3="1.28514"
                           yFract="0.28653414"
                           z3="7.83408"
                           zFract="0.35330471"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09012"
                           xFract="0.78770539"
                           y3="3.50877"
                           yFract="0.78231352"
                           z3="7.76774"
                           zFract="0.34281261"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40617"
                           xFract="0.38082389"
                           y3="2.50029"
                           yFract="0.55746335"
                           z3="9.63388"
                           zFract="0.44022919"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.01401"
                           xFract="0.97410704"
                           y3="1.69793"
                           yFract="0.37856958"
                           z3="9.82289"
                           zFract="0.44295601"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.4584"
                           xFract="0.5736438"
                           y3="4.33652"
                           yFract="0.96686822"
                           z3="10.13798"
                           zFract="0.45500886"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76312"
                           xFract="0.44523888"
                           y3="4.28238"
                           yFract="0.9547972"
                           z3="10.11202"
                           zFract="0.45588151"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a5 a10" 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"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04421"
                           xFract="0.13652713"
                           y3="0.5884"
                           yFract="0.13118936"
                           z3="5.34796"
                           zFract="0.24815835"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35634"
                           xFract="0.14326424"
                           y3="2.8118"
                           yFract="0.62691745"
                           z3="5.41961"
                           zFract="0.24403713"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66032"
                           xFract="0.63697179"
                           y3="0.63635"
                           yFract="0.14188026"
                           z3="5.51413"
                           zFract="0.2483643"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92945"
                           xFract="0.64132537"
                           y3="2.80636"
                           yFract="0.62570455"
                           z3="5.62184"
                           zFract="0.24615654"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1800"
                           xFract="0.28112468"
                           y3="1.26355"
                           yFract="0.28172044"
                           z3="7.56132"
                           zFract="0.34811246"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49107"
                           xFract="0.29799676"
                           y3="3.39385"
                           yFract="0.75669101"
                           z3="7.70713"
                           zFract="0.34764639"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82574"
                           xFract="0.79029526"
                           y3="1.28451"
                           yFract="0.28639368"
                           z3="7.8456"
                           zFract="0.35384682"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0882"
                           xFract="0.78720981"
                           y3="3.50989"
                           yFract="0.78256323"
                           z3="7.75436"
                           zFract="0.34218542"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40092"
                           xFract="0.37516873"
                           y3="2.54207"
                           yFract="0.56677859"
                           z3="9.59655"
                           zFract="0.43841447"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.01356"
                           xFract="0.97710979"
                           y3="1.67011"
                           yFract="0.37236685"
                           z3="9.78686"
                           zFract="0.44130497"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.46879"
                           xFract="0.5751105"
                           y3="4.3414"
                           yFract="0.96795626"
                           z3="10.16998"
                           zFract="0.45647952"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76963"
                           xFract="0.44622757"
                           y3="4.28481"
                           yFract="0.95533899"
                           z3="10.13762"
                           zFract="0.4570657"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a5 a10" 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 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"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04409"
                           xFract="0.13657501"
                           y3="0.58776"
                           yFract="0.13104666"
                           z3="5.34837"
                           zFract="0.2481791"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35615"
                           xFract="0.14323195"
                           y3="2.81176"
                           yFract="0.62690853"
                           z3="5.41943"
                           zFract="0.24402926"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66019"
                           xFract="0.63698331"
                           y3="0.63602"
                           yFract="0.14180669"
                           z3="5.51457"
                           zFract="0.24838597"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92944"
                           xFract="0.64132232"
                           y3="2.80637"
                           yFract="0.62570678"
                           z3="5.62166"
                           zFract="0.24614806"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17973"
                           xFract="0.28116134"
                           y3="1.26275"
                           yFract="0.28154208"
                           z3="7.5609"
                           zFract="0.34809477"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49086"
                           xFract="0.29780956"
                           y3="3.39517"
                           yFract="0.75698532"
                           z3="7.70362"
                           zFract="0.3474793"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82553"
                           xFract="0.79035684"
                           y3="1.28359"
                           yFract="0.28618855"
                           z3="7.84614"
                           zFract="0.35387443"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08817"
                           xFract="0.78715514"
                           y3="3.51033"
                           yFract="0.78266133"
                           z3="7.75306"
                           zFract="0.34212348"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39991"
                           xFract="0.37449701"
                           y3="2.54636"
                           yFract="0.56773509"
                           z3="9.59463"
                           zFract="0.43831969"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.01263"
                           xFract="0.97735981"
                           y3="1.66624"
                           yFract="0.371504"
                           z3="9.78281"
                           zFract="0.44112316"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.47266"
                           xFract="0.57578761"
                           y3="4.34204"
                           yFract="0.96809896"
                           z3="10.17384"
                           zFract="0.45664928"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76891"
                           xFract="0.4460806"
                           y3="4.28488"
                           yFract="0.95535459"
                           z3="10.14065"
                           zFract="0.45721052"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a6 a8" order="S"/>
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                     <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 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"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04374"
                           xFract="0.13671836"
                           y3="0.58586"
                           yFract="0.13062304"
                           z3="5.34958"
                           zFract="0.24824033"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35556"
                           xFract="0.14312899"
                           y3="2.81166"
                           yFract="0.62688624"
                           z3="5.41887"
                           zFract="0.24400472"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65981"
                           xFract="0.63701869"
                           y3="0.63504"
                           yFract="0.14158818"
                           z3="5.51587"
                           zFract="0.24845"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92943"
                           xFract="0.64131484"
                           y3="2.80642"
                           yFract="0.62571793"
                           z3="5.62111"
                           zFract="0.24612207"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17889"
                           xFract="0.28126549"
                           y3="1.26035"
                           yFract="0.28100697"
                           z3="7.55962"
                           zFract="0.34804085"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49022"
                           xFract="0.29724602"
                           y3="3.39913"
                           yFract="0.75786824"
                           z3="7.69307"
                           zFract="0.34697711"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82489"
                           xFract="0.79054075"
                           y3="1.28082"
                           yFract="0.28557095"
                           z3="7.84776"
                           zFract="0.35395728"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08809"
                           xFract="0.78699086"
                           y3="3.51167"
                           yFract="0.7829601"
                           z3="7.74915"
                           zFract="0.34193712"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39689"
                           xFract="0.37248267"
                           y3="2.55924"
                           yFract="0.57060681"
                           z3="9.58884"
                           zFract="0.4380339"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00982"
                           xFract="0.97810488"
                           y3="1.65464"
                           yFract="0.36891767"
                           z3="9.77066"
                           zFract="0.44057778"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.48429"
                           xFract="0.5778239"
                           y3="4.34395"
                           yFract="0.96852481"
                           z3="10.18543"
                           zFract="0.45715899"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76673"
                           xFract="0.44563915"
                           y3="4.28506"
                           yFract="0.95539473"
                           z3="10.14974"
                           zFract="0.4576451"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a5 a10" 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 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"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04303"
                           xFract="0.13700313"
                           y3="0.58206"
                           yFract="0.12977579"
                           z3="5.35201"
                           zFract="0.2483633"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35438"
                           xFract="0.14292419"
                           y3="2.81145"
                           yFract="0.62683942"
                           z3="5.41775"
                           zFract="0.24395567"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65904"
                           xFract="0.63708862"
                           y3="0.63307"
                           yFract="0.14114895"
                           z3="5.51847"
                           zFract="0.2485781"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92939"
                           xFract="0.64129822"
                           y3="2.8065"
                           yFract="0.62573577"
                           z3="5.62001"
                           zFract="0.24607019"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17722"
                           xFract="0.28147684"
                           y3="1.25554"
                           yFract="0.27993454"
                           z3="7.55706"
                           zFract="0.347933"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48895"
                           xFract="0.29612088"
                           y3="3.40705"
                           yFract="0.75963408"
                           z3="7.67198"
                           zFract="0.34597316"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82362"
                           xFract="0.79091051"
                           y3="1.27528"
                           yFract="0.28433576"
                           z3="7.85099"
                           zFract="0.35412249"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08793"
                           xFract="0.78666339"
                           y3="3.51434"
                           yFract="0.7835554"
                           z3="7.74134"
                           zFract="0.34156488"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39083"
                           xFract="0.36845236"
                           y3="2.58498"
                           yFract="0.57634578"
                           z3="9.57728"
                           zFract="0.43746335"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00421"
                           xFract="0.97959694"
                           y3="1.63144"
                           yFract="0.36374501"
                           z3="9.74635"
                           zFract="0.43948651"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.50754"
                           xFract="0.58189232"
                           y3="4.34779"
                           yFract="0.96938098"
                           z3="10.2086"
                           zFract="0.45817795"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76238"
                           xFract="0.44475818"
                           y3="4.28542"
                           yFract="0.95547499"
                           z3="10.16792"
                           zFract="0.45851423"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a5 a10" 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 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"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04161"
                           xFract="0.13757379"
                           y3="0.57445"
                           yFract="0.12807907"
                           z3="5.35686"
                           zFract="0.24860878"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35201"
                           xFract="0.14251264"
                           y3="2.81103"
                           yFract="0.62674577"
                           z3="5.41551"
                           zFract="0.2438576"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65751"
                           xFract="0.6372293"
                           y3="0.62914"
                           yFract="0.14027272"
                           z3="5.52366"
                           zFract="0.24883378"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92932"
                           xFract="0.6412658"
                           y3="2.80667"
                           yFract="0.62577367"
                           z3="5.61782"
                           zFract="0.24596685"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17387"
                           xFract="0.28189649"
                           y3="1.24593"
                           yFract="0.2777919"
                           z3="7.55195"
                           zFract="0.34771778"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4864"
                           xFract="0.29386978"
                           y3="3.42288"
                           yFract="0.76316353"
                           z3="7.62981"
                           zFract="0.34396578"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82107"
                           xFract="0.79164809"
                           y3="1.2642"
                           yFract="0.28186537"
                           z3="7.85745"
                           zFract="0.35445294"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08761"
                           xFract="0.78600734"
                           y3="3.51969"
                           yFract="0.78474823"
                           z3="7.72571"
                           zFract="0.34081992"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37872"
                           xFract="0.36039255"
                           y3="2.63647"
                           yFract="0.58782597"
                           z3="9.55414"
                           zFract="0.43632125"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99299"
                           xFract="0.98258108"
                           y3="1.58504"
                           yFract="0.35339969"
                           z3="9.69773"
                           zFract="0.43730396"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.55405"
                           xFract="0.59003221"
                           y3="4.35546"
                           yFract="0.97109107"
                           z3="10.25496"
                           zFract="0.46021679"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.75368"
                           xFract="0.44299514"
                           y3="4.28615"
                           yFract="0.95563775"
                           z3="10.20429"
                           zFract="0.46025295"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a5 a10" 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 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"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04145"
                           xFract="0.13780385"
                           y3="0.5721"
                           yFract="0.12755512"
                           z3="5.35955"
                           zFract="0.24874"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35078"
                           xFract="0.14221821"
                           y3="2.81154"
                           yFract="0.62685948"
                           z3="5.41728"
                           zFract="0.24394375"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65655"
                           xFract="0.63726361"
                           y3="0.62716"
                           yFract="0.13983126"
                           z3="5.52676"
                           zFract="0.24898602"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92956"
                           xFract="0.64121558"
                           y3="2.80754"
                           yFract="0.62596764"
                           z3="5.61842"
                           zFract="0.245993"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17482"
                           xFract="0.28249553"
                           y3="1.24219"
                           yFract="0.27695803"
                           z3="7.54897"
                           zFract="0.34758078"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48579"
                           xFract="0.29268898"
                           y3="3.43245"
                           yFract="0.76529725"
                           z3="7.61027"
                           zFract="0.34303025"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81737"
                           xFract="0.79150585"
                           y3="1.25904"
                           yFract="0.2807149"
                           z3="7.85548"
                           zFract="0.35437935"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08776"
                           xFract="0.7858342"
                           y3="3.52151"
                           yFract="0.78515402"
                           z3="7.72249"
                           zFract="0.34066463"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37309"
                           xFract="0.35754599"
                           y3="2.6523"
                           yFract="0.59135542"
                           z3="9.55264"
                           zFract="0.43624034"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98781"
                           xFract="0.98338773"
                           y3="1.56876"
                           yFract="0.34976991"
                           z3="9.68446"
                           zFract="0.43672042"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.55916"
                           xFract="0.59088906"
                           y3="4.35664"
                           yFract="0.97135417"
                           z3="10.26951"
                           zFract="0.4608861"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.76461"
                           xFract="0.44501716"
                           y3="4.28697"
                           yFract="0.95582058"
                           z3="10.2173"
                           zFract="0.46083346"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a5 a10" 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 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"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04097"
                           xFract="0.13849516"
                           y3="0.56504"
                           yFract="0.12598102"
                           z3="5.36764"
                           zFract="0.24913462"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34706"
                           xFract="0.14133132"
                           y3="2.81305"
                           yFract="0.62719615"
                           z3="5.4226"
                           zFract="0.2442028"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65368"
                           xFract="0.63736624"
                           y3="0.62124"
                           yFract="0.13851134"
                           z3="5.53604"
                           zFract="0.24944174"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93029"
                           xFract="0.64107017"
                           y3="2.81012"
                           yFract="0.62654288"
                           z3="5.62023"
                           zFract="0.24607192"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17766"
                           xFract="0.28429181"
                           y3="1.23096"
                           yFract="0.2744542"
                           z3="7.54005"
                           zFract="0.34717077"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48397"
                           xFract="0.28914741"
                           y3="3.46117"
                           yFract="0.77170065"
                           z3="7.55166"
                           zFract="0.3402241"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80625"
                           xFract="0.79107194"
                           y3="1.24359"
                           yFract="0.27727017"
                           z3="7.84957"
                           zFract="0.35415859"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08821"
                           xFract="0.7853148"
                           y3="3.52697"
                           yFract="0.78637138"
                           z3="7.71282"
                           zFract="0.34019827"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3562"
                           xFract="0.34900632"
                           y3="2.69979"
                           yFract="0.60194376"
                           z3="9.54812"
                           zFract="0.43599664"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97227"
                           xFract="0.98580767"
                           y3="1.51992"
                           yFract="0.33888057"
                           z3="9.64466"
                           zFract="0.43497028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.57447"
                           xFract="0.59345688"
                           y3="4.36017"
                           yFract="0.97214121"
                           z3="10.31317"
                           zFract="0.46289458"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.79742"
                           xFract="0.45108485"
                           y3="4.28945"
                           yFract="0.95637352"
                           z3="10.25636"
                           zFract="0.46257631"/>
                  </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 a11" order="S"/>
                     <bond atomRefs2="a5 a10" 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 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"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04001"
                           xFract="0.13987665"
                           y3="0.55093"
                           yFract="0.12283506"
                           z3="5.3838"
                           zFract="0.24992289"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33964"
                           xFract="0.13956141"
                           y3="2.81607"
                           yFract="0.62786949"
                           z3="5.43324"
                           zFract="0.24472083"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64793"
                           xFract="0.63756957"
                           y3="0.6094"
                           yFract="0.1358715"
                           z3="5.5546"
                           zFract="0.2503532"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93176"
                           xFract="0.64077906"
                           y3="2.8153"
                           yFract="0.62769781"
                           z3="5.62384"
                           zFract="0.24622924"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18335"
                           xFract="0.28788742"
                           y3="1.20849"
                           yFract="0.2694443"
                           z3="7.5222"
                           zFract="0.34635025"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48032"
                           xFract="0.28206124"
                           y3="3.51862"
                           yFract="0.78450967"
                           z3="7.43445"
                           zFract="0.33461228"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78401"
                           xFract="0.79020635"
                           y3="1.21267"
                           yFract="0.27037627"
                           z3="7.83774"
                           zFract="0.35371662"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08911"
                           xFract="0.78427489"
                           y3="3.5379"
                           yFract="0.78880833"
                           z3="7.69349"
                           zFract="0.33926602"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3224"
                           xFract="0.33192199"
                           y3="2.79478"
                           yFract="0.62312268"
                           z3="9.5391"
                           zFract="0.43551024"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9412"
                           xFract="0.99065172"
                           y3="1.42222"
                           yFract="0.31709742"
                           z3="9.56506"
                           zFract="0.43146999"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.60509"
                           xFract="0.5985903"
                           y3="4.36725"
                           yFract="0.97371977"
                           z3="10.4005"
                           zFract="0.46691197"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.86303"
                           xFract="0.46322052"
                           y3="4.29439"
                           yFract="0.95747494"
                           z3="10.33447"
                           zFract="0.46606159"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.0404"
                           xFract="0.1393201"
                           y3="0.55662"
                           yFract="0.1241037"
                           z3="5.37728"
                           zFract="0.24960485"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34263"
                           xFract="0.14027496"
                           y3="2.81485"
                           yFract="0.62759748"
                           z3="5.42895"
                           zFract="0.24451197"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65025"
                           xFract="0.63748722"
                           y3="0.61418"
                           yFract="0.13693725"
                           z3="5.54711"
                           zFract="0.24998538"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93117"
                           xFract="0.64089712"
                           y3="2.81321"
                           yFract="0.62723182"
                           z3="5.62238"
                           zFract="0.24616559"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18106"
                           xFract="0.28643848"
                           y3="1.21755"
                           yFract="0.27146431"
                           z3="7.5294"
                           zFract="0.34668121"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48179"
                           xFract="0.28491985"
                           y3="3.49544"
                           yFract="0.77934147"
                           z3="7.48173"
                           zFract="0.33687599"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79298"
                           xFract="0.79055556"
                           y3="1.22514"
                           yFract="0.27315657"
                           z3="7.84251"
                           zFract="0.35389481"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08875"
                           xFract="0.78469507"
                           y3="3.53349"
                           yFract="0.78782507"
                           z3="7.70129"
                           zFract="0.33964219"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33604"
                           xFract="0.33881491"
                           y3="2.75646"
                           yFract="0.61457887"
                           z3="9.54274"
                           zFract="0.43570651"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.95373"
                           xFract="0.98869717"
                           y3="1.46163"
                           yFract="0.32588426"
                           z3="9.59717"
                           zFract="0.43288199"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.59273"
                           xFract="0.59651728"
                           y3="4.3644"
                           yFract="0.97308433"
                           z3="10.36527"
                           zFract="0.46529132"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.83656"
                           xFract="0.45832523"
                           y3="4.29239"
                           yFract="0.95702902"
                           z3="10.30296"
                           zFract="0.46465563"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04085"
                           xFract="0.13884401"
                           y3="0.56169"
                           yFract="0.12523411"
                           z3="5.37281"
                           zFract="0.24938432"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34066"
                           xFract="0.13998739"
                           y3="2.81401"
                           yFract="0.62741019"
                           z3="5.42986"
                           zFract="0.24456197"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64976"
                           xFract="0.63735806"
                           y3="0.61449"
                           yFract="0.13700637"
                           z3="5.54738"
                           zFract="0.249999"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93283"
                           xFract="0.64129579"
                           y3="2.81251"
                           yFract="0.62707575"
                           z3="5.62192"
                           zFract="0.24614028"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18748"
                           xFract="0.28752638"
                           y3="1.21893"
                           yFract="0.27177199"
                           z3="7.52721"
                           zFract="0.34655712"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48183"
                           xFract="0.28489982"
                           y3="3.49569"
                           yFract="0.77939721"
                           z3="7.48431"
                           zFract="0.3369971"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77976"
                           xFract="0.78812192"
                           y3="1.22404"
                           yFract="0.27291132"
                           z3="7.82777"
                           zFract="0.35323981"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08829"
                           xFract="0.78496265"
                           y3="3.53028"
                           yFract="0.78710938"
                           z3="7.70726"
                           zFract="0.33993036"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33002"
                           xFract="0.33707243"
                           y3="2.76167"
                           yFract="0.61574049"
                           z3="9.54133"
                           zFract="0.4356487"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.95274"
                           xFract="0.98896002"
                           y3="1.45754"
                           yFract="0.32497235"
                           z3="9.6040"
                           zFract="0.43321371"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.58699"
                           xFract="0.59551086"
                           y3="4.36347"
                           yFract="0.97287698"
                           z3="10.37151"
                           zFract="0.46560365"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.85665"
                           xFract="0.46219588"
                           y3="4.29251"
                           yFract="0.95705578"
                           z3="10.31063"
                           zFract="0.46495909"/>
                  </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"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <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 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04153"
                           xFract="0.1381103"
                           y3="0.56948"
                           yFract="0.12697096"
                           z3="5.36594"
                           zFract="0.24904543"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33762"
                           xFract="0.13954405"
                           y3="2.81271"
                           yFract="0.62712034"
                           z3="5.43127"
                           zFract="0.24463939"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64901"
                           xFract="0.63715975"
                           y3="0.61497"
                           yFract="0.13711339"
                           z3="5.54779"
                           zFract="0.2500197"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93538"
                           xFract="0.64190983"
                           y3="2.81142"
                           yFract="0.62683273"
                           z3="5.6212"
                           zFract="0.2461008"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19737"
                           xFract="0.28920184"
                           y3="1.22106"
                           yFract="0.2722469"
                           z3="7.52384"
                           zFract="0.34636613"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48189"
                           xFract="0.28487033"
                           y3="3.49606"
                           yFract="0.7794797"
                           z3="7.48827"
                           zFract="0.33718302"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75943"
                           xFract="0.78437924"
                           y3="1.22235"
                           yFract="0.27253451"
                           z3="7.80512"
                           zFract="0.35223336"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08759"
                           xFract="0.78537486"
                           y3="3.52535"
                           yFract="0.78601018"
                           z3="7.71645"
                           zFract="0.34037392"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.32078"
                           xFract="0.33439646"
                           y3="2.76968"
                           yFract="0.6175264"
                           z3="9.53917"
                           zFract="0.43556014"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9512"
                           xFract="0.98935976"
                           y3="1.45126"
                           yFract="0.32357217"
                           z3="9.6145"
                           zFract="0.43372371"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.57816"
                           xFract="0.59396147"
                           y3="4.36205"
                           yFract="0.97256038"
                           z3="10.38111"
                           zFract="0.46608413"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.88753"
                           xFract="0.46814589"
                           y3="4.29269"
                           yFract="0.95709591"
                           z3="10.32242"
                           zFract="0.46542558"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04223"
                           xFract="0.13749374"
                           y3="0.57625"
                           yFract="0.1284804"
                           z3="5.35971"
                           zFract="0.24873836"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33541"
                           xFract="0.13920231"
                           y3="2.81194"
                           yFract="0.62694867"
                           z3="5.43248"
                           zFract="0.2447041"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64837"
                           xFract="0.6370127"
                           y3="0.61518"
                           yFract="0.13716021"
                           z3="5.54723"
                           zFract="0.24999479"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93729"
                           xFract="0.64234351"
                           y3="2.81084"
                           yFract="0.62670341"
                           z3="5.62068"
                           zFract="0.24607174"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20398"
                           xFract="0.29018321"
                           y3="1.22373"
                           yFract="0.2728422"
                           z3="7.52263"
                           zFract="0.34628555"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48228"
                           xFract="0.28496016"
                           y3="3.49593"
                           yFract="0.77945072"
                           z3="7.49429"
                           zFract="0.33746595"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74527"
                           xFract="0.78162504"
                           y3="1.2225"
                           yFract="0.27256796"
                           z3="7.78863"
                           zFract="0.35149647"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08657"
                           xFract="0.78581072"
                           y3="3.51965"
                           yFract="0.78473932"
                           z3="7.72577"
                           zFract="0.34082582"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.31375"
                           xFract="0.33254646"
                           y3="2.7741"
                           yFract="0.61851188"
                           z3="9.53786"
                           zFract="0.43551127"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.94789"
                           xFract="0.98911522"
                           y3="1.4477"
                           yFract="0.32277843"
                           z3="9.62101"
                           zFract="0.43404615"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.59252"
                           xFract="0.59666326"
                           y3="4.36272"
                           yFract="0.97270976"
                           z3="10.38993"
                           zFract="0.46645744"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.89158"
                           xFract="0.46917765"
                           y3="4.29045"
                           yFract="0.95659648"
                           z3="10.32958"
                           zFract="0.46575523"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04432"
                           xFract="0.13564102"
                           y3="0.59657"
                           yFract="0.13301093"
                           z3="5.34102"
                           zFract="0.24781717"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32879"
                           xFract="0.13817792"
                           y3="2.80964"
                           yFract="0.62643586"
                           z3="5.43612"
                           zFract="0.24489867"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64645"
                           xFract="0.63657265"
                           y3="0.6158"
                           yFract="0.13729844"
                           z3="5.54554"
                           zFract="0.24991961"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94301"
                           xFract="0.64364038"
                           y3="2.80912"
                           yFract="0.62631992"
                           z3="5.61913"
                           zFract="0.24598502"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22382"
                           xFract="0.29312703"
                           y3="1.23176"
                           yFract="0.27463256"
                           z3="7.51897"
                           zFract="0.34604232"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48347"
                           xFract="0.28523465"
                           y3="3.49553"
                           yFract="0.77936153"
                           z3="7.51235"
                           zFract="0.33831471"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70279"
                           xFract="0.77336244"
                           y3="1.22295"
                           yFract="0.27266829"
                           z3="7.73919"
                           zFract="0.34928722"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0835"
                           xFract="0.78711636"
                           y3="3.50255"
                           yFract="0.78092671"
                           z3="7.75373"
                           zFract="0.34218154"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.29264"
                           xFract="0.3269926"
                           y3="2.78736"
                           yFract="0.62146832"
                           z3="9.53395"
                           zFract="0.43536569"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.93794"
                           xFract="0.98837552"
                           y3="1.43704"
                           yFract="0.32040168"
                           z3="9.64054"
                           zFract="0.4350135"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.63562"
                           xFract="0.6047714"
                           y3="4.36474"
                           yFract="0.97316014"
                           z3="10.41638"
                           zFract="0.4675768"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.90374"
                           xFract="0.47227376"
                           y3="4.28374"
                           yFract="0.95510042"
                           z3="10.35108"
                           zFract="0.46674506"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04452"
                           xFract="0.13545645"
                           y3="0.59858"
                           yFract="0.13345908"
                           z3="5.33917"
                           zFract="0.24772601"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32813"
                           xFract="0.13807475"
                           y3="2.80942"
                           yFract="0.62638681"
                           z3="5.43648"
                           zFract="0.24491792"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64626"
                           xFract="0.63652814"
                           y3="0.61587"
                           yFract="0.13731405"
                           z3="5.54537"
                           zFract="0.24991203"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94357"
                           xFract="0.64376752"
                           y3="2.80895"
                           yFract="0.62628202"
                           z3="5.61898"
                           zFract="0.24597662"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22579"
                           xFract="0.29342015"
                           y3="1.23255"
                           yFract="0.2748087"
                           z3="7.51861"
                           zFract="0.34601834"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48359"
                           xFract="0.28526229"
                           y3="3.49549"
                           yFract="0.77935261"
                           z3="7.51414"
                           zFract="0.33839883"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69858"
                           xFract="0.77254408"
                           y3="1.22299"
                           yFract="0.27267721"
                           z3="7.73429"
                           zFract="0.34906827"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08319"
                           xFract="0.78724413"
                           y3="3.50086"
                           yFract="0.78054991"
                           z3="7.75649"
                           zFract="0.34231539"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.29055"
                           xFract="0.32644305"
                           y3="2.78867"
                           yFract="0.6217604"
                           z3="9.53356"
                           zFract="0.43535114"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.93695"
                           xFract="0.98830074"
                           y3="1.43599"
                           yFract="0.32016758"
                           z3="9.64248"
                           zFract="0.43510958"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.63989"
                           xFract="0.6055747"
                           y3="4.36494"
                           yFract="0.97320473"
                           z3="10.41899"
                           zFract="0.46768721"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.90494"
                           xFract="0.47257906"
                           y3="4.28308"
                           yFract="0.95495327"
                           z3="10.35321"
                           zFract="0.46684313"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04542"
                           xFract="0.13513955"
                           y3="0.6030"
                           yFract="0.13444456"
                           z3="5.33465"
                           zFract="0.24750291"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3274"
                           xFract="0.13775703"
                           y3="2.81101"
                           yFract="0.62674131"
                           z3="5.43933"
                           zFract="0.24505174"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64464"
                           xFract="0.63647928"
                           y3="0.61349"
                           yFract="0.13678341"
                           z3="5.54272"
                           zFract="0.24979573"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94393"
                           xFract="0.64360278"
                           y3="2.81106"
                           yFract="0.62675246"
                           z3="5.61977"
                           zFract="0.2460093"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22515"
                           xFract="0.29294546"
                           y3="1.23571"
                           yFract="0.27551325"
                           z3="7.52169"
                           zFract="0.34616013"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48495"
                           xFract="0.28499768"
                           y3="3.50024"
                           yFract="0.78041167"
                           z3="7.51685"
                           zFract="0.33851475"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69457"
                           xFract="0.77150117"
                           y3="1.2254"
                           yFract="0.27321454"
                           z3="7.72553"
                           zFract="0.34866278"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08086"
                           xFract="0.78783099"
                           y3="3.49152"
                           yFract="0.77846747"
                           z3="7.76913"
                           zFract="0.34293368"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.28334"
                           xFract="0.32480148"
                           y3="2.7909"
                           yFract="0.6222576"
                           z3="9.53589"
                           zFract="0.43547808"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.92599"
                           xFract="0.98660056"
                           y3="1.43222"
                           yFract="0.31932702"
                           z3="9.63667"
                           zFract="0.43487356"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.64996"
                           xFract="0.60757706"
                           y3="4.36444"
                           yFract="0.97309325"
                           z3="10.42919"
                           zFract="0.46813991"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.91928"
                           xFract="0.47559574"
                           y3="4.28088"
                           yFract="0.95446276"
                           z3="10.36289"
                           zFract="0.46726184"/>
                  </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 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.0481"
                           xFract="0.13418387"
                           y3="0.61627"
                           yFract="0.13740324"
                           z3="5.32111"
                           zFract="0.24683461"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32522"
                           xFract="0.1368047"
                           y3="2.81579"
                           yFract="0.62780706"
                           z3="5.44787"
                           zFract="0.24545271"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63978"
                           xFract="0.63632935"
                           y3="0.60638"
                           yFract="0.13519817"
                           z3="5.53478"
                           zFract="0.24944726"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9450"
                           xFract="0.64310329"
                           y3="2.81742"
                           yFract="0.62817048"
                           z3="5.62215"
                           zFract="0.24610781"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22324"
                           xFract="0.29152556"
                           y3="1.24517"
                           yFract="0.27762245"
                           z3="7.53095"
                           zFract="0.34658645"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48905"
                           xFract="0.28420547"
                           y3="3.51451"
                           yFract="0.7835933"
                           z3="7.52497"
                           zFract="0.33886194"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68252"
                           xFract="0.7683708"
                           y3="1.23261"
                           yFract="0.27482208"
                           z3="7.69924"
                           zFract="0.34744595"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07388"
                           xFract="0.78959018"
                           y3="3.46353"
                           yFract="0.77222683"
                           z3="7.80704"
                           zFract="0.34478801"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.2617"
                           xFract="0.31987595"
                           y3="2.79758"
                           yFract="0.62374697"
                           z3="9.54287"
                           zFract="0.43585847"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.89312"
                           xFract="0.98149973"
                           y3="1.42093"
                           yFract="0.31680981"
                           z3="9.61925"
                           zFract="0.43416592"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.68018"
                           xFract="0.61358605"
                           y3="4.36294"
                           yFract="0.97275881"
                           z3="10.45977"
                           zFract="0.46949705"/>
                     <atom elementType="H"
                           id="a20"
                           x3="4.9623"
                           xFract="0.48464576"
                           y3="4.27428"
                           yFract="0.95299122"
                           z3="10.39196"
                           zFract="0.46851936"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05347"
                           xFract="0.13227668"
                           y3="0.64279"
                           yFract="0.14331612"
                           z3="5.29402"
                           zFract="0.24549754"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32085"
                           xFract="0.13489921"
                           y3="2.82534"
                           yFract="0.62993632"
                           z3="5.46495"
                           zFract="0.24625468"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63006"
                           xFract="0.6360295"
                           y3="0.59216"
                           yFract="0.13202768"
                           z3="5.51888"
                           zFract="0.24874938"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94714"
                           xFract="0.64210652"
                           y3="2.83012"
                           yFract="0.63100207"
                           z3="5.6269"
                           zFract="0.24630439"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21942"
                           xFract="0.28868352"
                           y3="1.26411"
                           yFract="0.2818453"
                           z3="7.54945"
                           zFract="0.34743811"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49725"
                           xFract="0.28262327"
                           y3="3.54303"
                           yFract="0.78995211"
                           z3="7.54123"
                           zFract="0.3395573"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.65842"
                           xFract="0.76210894"
                           y3="1.24704"
                           yFract="0.27803938"
                           z3="7.64666"
                           zFract="0.34501227"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05991"
                           xFract="0.79310775"
                           y3="3.40754"
                           yFract="0.75974333"
                           z3="7.88286"
                           zFract="0.34849671"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.21841"
                           xFract="0.31002072"
                           y3="2.81096"
                           yFract="0.62673017"
                           z3="9.55683"
                           zFract="0.43661925"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.82736"
                           xFract="0.97129308"
                           y3="1.39836"
                           yFract="0.31177761"
                           z3="9.58442"
                           zFract="0.43275114"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.74062"
                           xFract="0.62560516"
                           y3="4.35993"
                           yFract="0.9720877"
                           z3="10.52093"
                           zFract="0.47221135"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.04833"
                           xFract="0.50274277"
                           y3="4.26109"
                           yFract="0.95005039"
                           z3="10.4501"
                           zFract="0.47103443"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05413"
                           xFract="0.13213884"
                           y3="0.64518"
                           yFract="0.14384899"
                           z3="5.29197"
                           zFract="0.24539499"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32137"
                           xFract="0.13464101"
                           y3="2.82857"
                           yFract="0.63065648"
                           z3="5.4693"
                           zFract="0.24645289"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62744"
                           xFract="0.63595167"
                           y3="0.5883"
                           yFract="0.13116706"
                           z3="5.5174"
                           zFract="0.2486936"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94607"
                           xFract="0.64147984"
                           y3="2.8339"
                           yFract="0.63184486"
                           z3="5.62872"
                           zFract="0.24638697"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21721"
                           xFract="0.2880719"
                           y3="1.26577"
                           yFract="0.28221541"
                           z3="7.5532"
                           zFract="0.34761852"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4986"
                           xFract="0.28202575"
                           y3="3.55076"
                           yFract="0.79167559"
                           z3="7.54194"
                           zFract="0.33957397"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.6572"
                           xFract="0.76174092"
                           y3="1.24823"
                           yFract="0.27830471"
                           z3="7.6379"
                           zFract="0.34460077"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05705"
                           xFract="0.79341445"
                           y3="3.3998"
                           yFract="0.75801762"
                           z3="7.89689"
                           zFract="0.3491794"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.2082"
                           xFract="0.30785913"
                           y3="2.81265"
                           yFract="0.62710697"
                           z3="9.56173"
                           zFract="0.43687692"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.8144"
                           xFract="0.96923734"
                           y3="1.39431"
                           yFract="0.31087463"
                           z3="9.57499"
                           zFract="0.43235068"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.76435"
                           xFract="0.63007291"
                           y3="4.36101"
                           yFract="0.9723285"
                           z3="10.53508"
                           zFract="0.47280824"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.05451"
                           xFract="0.50441622"
                           y3="4.25678"
                           yFract="0.94908943"
                           z3="10.4613"
                           zFract="0.47155187"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05517"
                           xFract="0.13191898"
                           y3="0.64897"
                           yFract="0.14469401"
                           z3="5.28873"
                           zFract="0.2452329"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3222"
                           xFract="0.13423172"
                           y3="2.8337"
                           yFract="0.63180026"
                           z3="5.47621"
                           zFract="0.24676773"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62328"
                           xFract="0.63582824"
                           y3="0.58217"
                           yFract="0.12980032"
                           z3="5.51503"
                           zFract="0.2486041"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94438"
                           xFract="0.64048674"
                           y3="2.8399"
                           yFract="0.63318261"
                           z3="5.63161"
                           zFract="0.24651809"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2137"
                           xFract="0.287099"
                           y3="1.26842"
                           yFract="0.28280626"
                           z3="7.55913"
                           zFract="0.34790382"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50075"
                           xFract="0.28107868"
                           y3="3.56303"
                           yFract="0.7944113"
                           z3="7.54306"
                           zFract="0.33960008"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.65527"
                           xFract="0.76115677"
                           y3="1.25013"
                           yFract="0.27872833"
                           z3="7.6240"
                           zFract="0.34394778"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05252"
                           xFract="0.79390252"
                           y3="3.38752"
                           yFract="0.75527968"
                           z3="7.91917"
                           zFract="0.35026347"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.19198"
                           xFract="0.30442347"
                           y3="2.81535"
                           yFract="0.62770896"
                           z3="9.56951"
                           zFract="0.43728604"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.79381"
                           xFract="0.96597082"
                           y3="1.38788"
                           yFract="0.309441"
                           z3="9.56002"
                           zFract="0.43171501"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.80201"
                           xFract="0.63716377"
                           y3="4.36272"
                           yFract="0.97270976"
                           z3="10.55754"
                           zFract="0.47375569"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.06432"
                           xFract="0.50707467"
                           y3="4.24992"
                           yFract="0.94755993"
                           z3="10.47908"
                           zFract="0.47237334"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05497"
                           xFract="0.13205468"
                           y3="0.6474"
                           yFract="0.14434396"
                           z3="5.2914"
                           zFract="0.24536198"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32399"
                           xFract="0.13420017"
                           y3="2.8371"
                           yFract="0.63255833"
                           z3="5.48013"
                           zFract="0.24694171"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62069"
                           xFract="0.63569513"
                           y3="0.57886"
                           yFract="0.12906232"
                           z3="5.51643"
                           zFract="0.24868311"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9420"
                           xFract="0.63962013"
                           y3="2.84356"
                           yFract="0.63399864"
                           z3="5.63374"
                           zFract="0.24661927"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21178"
                           xFract="0.28690551"
                           y3="1.26682"
                           yFract="0.28244952"
                           z3="7.56131"
                           zFract="0.34801482"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50094"
                           xFract="0.28038795"
                           y3="3.56958"
                           yFract="0.79587168"
                           z3="7.54213"
                           zFract="0.33954474"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.65742"
                           xFract="0.76175346"
                           y3="1.2485"
                           yFract="0.2783649"
                           z3="7.6189"
                           zFract="0.34370384"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05063"
                           xFract="0.79353157"
                           y3="3.38757"
                           yFract="0.75529083"
                           z3="7.9272"
                           zFract="0.35064745"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.1827"
                           xFract="0.30259828"
                           y3="2.81563"
                           yFract="0.62777139"
                           z3="9.57449"
                           zFract="0.43754715"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.78577"
                           xFract="0.96462637"
                           y3="1.38599"
                           yFract="0.3090196"
                           z3="9.55209"
                           zFract="0.43136747"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.81137"
                           xFract="0.63900998"
                           y3="4.36239"
                           yFract="0.97263618"
                           z3="10.56767"
                           zFract="0.47420686"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.07649"
                           xFract="0.50965294"
                           y3="4.24789"
                           yFract="0.94710732"
                           z3="10.48874"
                           zFract="0.47279708"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05436"
                           xFract="0.13245985"
                           y3="0.64269"
                           yFract="0.14329382"
                           z3="5.29942"
                           zFract="0.24574975"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32938"
                           xFract="0.13410716"
                           y3="2.84732"
                           yFract="0.63483697"
                           z3="5.49186"
                           zFract="0.24746216"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61291"
                           xFract="0.63529166"
                           y3="0.56895"
                           yFract="0.12685279"
                           z3="5.52061"
                           zFract="0.2489192"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93488"
                           xFract="0.63702194"
                           y3="2.85456"
                           yFract="0.6364512"
                           z3="5.64014"
                           zFract="0.24692321"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20601"
                           xFract="0.28632088"
                           y3="1.26204"
                           yFract="0.28138378"
                           z3="7.56786"
                           zFract="0.34834828"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50154"
                           xFract="0.27832269"
                           y3="3.58922"
                           yFract="0.80025061"
                           z3="7.53934"
                           zFract="0.33937866"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.66389"
                           xFract="0.76354628"
                           y3="1.24362"
                           yFract="0.27727686"
                           z3="7.6036"
                           zFract="0.34297193"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04495"
                           xFract="0.79241791"
                           y3="3.38771"
                           yFract="0.75532204"
                           z3="7.9513"
                           zFract="0.35179991"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.15487"
                           xFract="0.29712241"
                           y3="2.81649"
                           yFract="0.62796313"
                           z3="9.58942"
                           zFract="0.43832996"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.76165"
                           xFract="0.9605941"
                           y3="1.38031"
                           yFract="0.30775319"
                           z3="9.52829"
                           zFract="0.43032439"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.83946"
                           xFract="0.64455165"
                           y3="4.36139"
                           yFract="0.97241322"
                           z3="10.59806"
                           zFract="0.47556035"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.11298"
                           xFract="0.517385"
                           y3="4.24179"
                           yFract="0.94574727"
                           z3="10.51772"
                           zFract="0.47406837"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05313"
                           xFract="0.13326826"
                           y3="0.63327"
                           yFract="0.14119355"
                           z3="5.31546"
                           zFract="0.24652531"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34014"
                           xFract="0.13391838"
                           y3="2.86775"
                           yFract="0.63939203"
                           z3="5.51534"
                           zFract="0.24850406"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59735"
                           xFract="0.63448471"
                           y3="0.54913"
                           yFract="0.12243374"
                           z3="5.52899"
                           zFract="0.24939231"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92063"
                           xFract="0.63182475"
                           y3="2.87655"
                           yFract="0.64135408"
                           z3="5.65294"
                           zFract="0.24753111"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19448"
                           xFract="0.28515466"
                           y3="1.25247"
                           yFract="0.27925005"
                           z3="7.58095"
                           zFract="0.34901473"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50272"
                           xFract="0.27418718"
                           y3="3.62851"
                           yFract="0.80901068"
                           z3="7.53376"
                           zFract="0.33904655"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.67681"
                           xFract="0.76712806"
                           y3="1.23386"
                           yFract="0.27510078"
                           z3="7.57299"
                           zFract="0.3415077"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03358"
                           xFract="0.79018755"
                           y3="3.3880"
                           yFract="0.7553867"
                           z3="7.99951"
                           zFract="0.35410532"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.0992"
                           xFract="0.28616765"
                           y3="2.81822"
                           yFract="0.62834885"
                           z3="9.61928"
                           zFract="0.43989559"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.71341"
                           xFract="0.95252958"
                           y3="1.36895"
                           yFract="0.30522037"
                           z3="9.4807"
                           zFract="0.42823871"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.89563"
                           xFract="0.65563196"
                           y3="4.3594"
                           yFract="0.97196953"
                           z3="10.65886"
                           zFract="0.47826829"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.18597"
                           xFract="0.53285105"
                           y3="4.22959"
                           yFract="0.94302717"
                           z3="10.57567"
                           zFract="0.47661045"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05396"
                           xFract="0.13272126"
                           y3="0.63964"
                           yFract="0.1426138"
                           z3="5.30462"
                           zFract="0.24600118"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33287"
                           xFract="0.13404553"
                           y3="2.85395"
                           yFract="0.63631519"
                           z3="5.49948"
                           zFract="0.24780029"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60786"
                           xFract="0.63502948"
                           y3="0.56252"
                           yFract="0.12541916"
                           z3="5.52333"
                           zFract="0.24907275"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93025"
                           xFract="0.63533496"
                           y3="2.86169"
                           yFract="0.6380409"
                           z3="5.64429"
                           zFract="0.24712033"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20227"
                           xFract="0.28594323"
                           y3="1.25893"
                           yFract="0.28069037"
                           z3="7.5721"
                           zFract="0.34856418"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50192"
                           xFract="0.27698011"
                           y3="3.60197"
                           yFract="0.80309334"
                           z3="7.53753"
                           zFract="0.33927093"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.66808"
                           xFract="0.76470729"
                           y3="1.24046"
                           yFract="0.27657231"
                           z3="7.59367"
                           zFract="0.34249692"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04126"
                           xFract="0.79169453"
                           y3="3.3878"
                           yFract="0.75534211"
                           z3="7.96694"
                           zFract="0.35254783"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.13681"
                           xFract="0.2935687"
                           y3="2.81705"
                           yFract="0.62808799"
                           z3="9.59911"
                           zFract="0.43883802"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.74601"
                           xFract="0.95798026"
                           y3="1.37662"
                           yFract="0.30693047"
                           z3="9.51285"
                           zFract="0.42964769"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.85768"
                           xFract="0.64814519"
                           y3="4.36075"
                           yFract="0.97227053"
                           z3="10.61778"
                           zFract="0.47643864"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.13665"
                           xFract="0.5224009"
                           y3="4.23783"
                           yFract="0.94486435"
                           z3="10.53652"
                           zFract="0.47489309"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.05271"
                           xFract="0.13255512"
                           y3="0.63896"
                           yFract="0.14246219"
                           z3="5.30802"
                           zFract="0.24616623"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33306"
                           xFract="0.13405339"
                           y3="2.85421"
                           yFract="0.63637316"
                           z3="5.50129"
                           zFract="0.24788465"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60552"
                           xFract="0.63458708"
                           y3="0.56243"
                           yFract="0.1253991"
                           z3="5.52741"
                           zFract="0.24927203"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92866"
                           xFract="0.63502756"
                           y3="2.86169"
                           yFract="0.6380409"
                           z3="5.64549"
                           zFract="0.2471815"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20613"
                           xFract="0.28695714"
                           y3="1.25652"
                           yFract="0.28015304"
                           z3="7.57218"
                           zFract="0.34856084"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49939"
                           xFract="0.27680085"
                           y3="3.59918"
                           yFract="0.80247128"
                           z3="7.54588"
                           zFract="0.33967659"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.66749"
                           xFract="0.76492641"
                           y3="1.23746"
                           yFract="0.27590343"
                           z3="7.58704"
                           zFract="0.34219104"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04069"
                           xFract="0.7905559"
                           y3="3.39706"
                           yFract="0.75740671"
                           z3="7.96878"
                           zFract="0.35262076"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.12843"
                           xFract="0.29187641"
                           y3="2.8177"
                           yFract="0.62823291"
                           z3="9.59915"
                           zFract="0.438863"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.7441"
                           xFract="0.95743885"
                           y3="1.37817"
                           yFract="0.30727606"
                           z3="9.51298"
                           zFract="0.42965675"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.86271"
                           xFract="0.64917761"
                           y3="4.36021"
                           yFract="0.97215013"
                           z3="10.62684"
                           zFract="0.4768522"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.14661"
                           xFract="0.52449972"
                           y3="4.23627"
                           yFract="0.94451653"
                           z3="10.54568"
                           zFract="0.47529885"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04896"
                           xFract="0.13205559"
                           y3="0.63693"
                           yFract="0.14200958"
                           z3="5.31823"
                           zFract="0.24666184"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33362"
                           xFract="0.13407502"
                           y3="2.85499"
                           yFract="0.63654707"
                           z3="5.50673"
                           zFract="0.24813823"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59851"
                           xFract="0.63326294"
                           y3="0.56215"
                           yFract="0.12533667"
                           z3="5.53965"
                           zFract="0.24986983"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92387"
                           xFract="0.63410152"
                           y3="2.86169"
                           yFract="0.6380409"
                           z3="5.64908"
                           zFract="0.24736458"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21769"
                           xFract="0.289995"
                           y3="1.24929"
                           yFract="0.27854104"
                           z3="7.57242"
                           zFract="0.34855088"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49178"
                           xFract="0.2762581"
                           y3="3.59082"
                           yFract="0.80060734"
                           z3="7.57091"
                           zFract="0.34089267"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.66574"
                           xFract="0.76558654"
                           y3="1.22847"
                           yFract="0.27389903"
                           z3="7.56716"
                           zFract="0.34127377"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03897"
                           xFract="0.78713806"
                           y3="3.42484"
                           yFract="0.76360053"
                           z3="7.9743"
                           zFract="0.3528396"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.10329"
                           xFract="0.28680177"
                           y3="2.81963"
                           yFract="0.62866322"
                           z3="9.59928"
                           zFract="0.43893845"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.73837"
                           xFract="0.95581353"
                           y3="1.38283"
                           yFract="0.30831505"
                           z3="9.51335"
                           zFract="0.42968294"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.87781"
                           xFract="0.65227569"
                           y3="4.3586"
                           yFract="0.97179117"
                           z3="10.65401"
                           zFract="0.47809237"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.17649"
                           xFract="0.53079949"
                           y3="4.23156"
                           yFract="0.9434664"
                           z3="10.57319"
                           zFract="0.47651758"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04784"
                           xFract="0.13192125"
                           y3="0.63619"
                           yFract="0.14184459"
                           z3="5.32093"
                           zFract="0.24679361"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33309"
                           xFract="0.13402587"
                           y3="2.85451"
                           yFract="0.63644005"
                           z3="5.50786"
                           zFract="0.24819384"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59624"
                           xFract="0.63279521"
                           y3="0.56241"
                           yFract="0.12539464"
                           z3="5.5414"
                           zFract="0.24995846"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92262"
                           xFract="0.63392205"
                           y3="2.86113"
                           yFract="0.63791604"
                           z3="5.6500"
                           zFract="0.2474125"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22006"
                           xFract="0.29059535"
                           y3="1.24801"
                           yFract="0.27825565"
                           z3="7.5731"
                           zFract="0.34857824"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48966"
                           xFract="0.27630581"
                           y3="3.5867"
                           yFract="0.79968875"
                           z3="7.57837"
                           zFract="0.3412574"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.66717"
                           xFract="0.76602404"
                           y3="1.22702"
                           yFract="0.27357573"
                           z3="7.56419"
                           zFract="0.34113203"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03875"
                           xFract="0.78619704"
                           y3="3.43293"
                           yFract="0.76540427"
                           z3="7.97449"
                           zFract="0.35283568"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.09659"
                           xFract="0.28548647"
                           y3="2.81981"
                           yFract="0.62870336"
                           z3="9.60038"
                           zFract="0.43900934"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.73695"
                           xFract="0.9552669"
                           y3="1.38528"
                           yFract="0.3088613"
                           z3="9.51316"
                           zFract="0.42967399"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.88954"
                           xFract="0.65443904"
                           y3="4.35954"
                           yFract="0.97200075"
                           z3="10.66331"
                           zFract="0.47849545"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.17682"
                           xFract="0.53117204"
                           y3="4.22878"
                           yFract="0.94284657"
                           z3="10.58091"
                           zFract="0.47688527"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04684"
                           xFract="0.13180233"
                           y3="0.63552"
                           yFract="0.14169521"
                           z3="5.32336"
                           zFract="0.24691219"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33261"
                           xFract="0.13398083"
                           y3="2.85408"
                           yFract="0.63634418"
                           z3="5.50889"
                           zFract="0.2482445"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59419"
                           xFract="0.63237223"
                           y3="0.56265"
                           yFract="0.12544815"
                           z3="5.54298"
                           zFract="0.25003847"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9215"
                           xFract="0.63376216"
                           y3="2.86062"
                           yFract="0.63780233"
                           z3="5.65082"
                           zFract="0.24745525"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2222"
                           xFract="0.2911368"
                           y3="1.24686"
                           yFract="0.27799925"
                           z3="7.57371"
                           zFract="0.34860275"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48774"
                           xFract="0.27634666"
                           y3="3.58299"
                           yFract="0.79886157"
                           z3="7.58509"
                           zFract="0.34158598"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.66846"
                           xFract="0.76641892"
                           y3="1.22571"
                           yFract="0.27328366"
                           z3="7.56151"
                           zFract="0.34100413"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03856"
                           xFract="0.78534955"
                           y3="3.44023"
                           yFract="0.76703187"
                           z3="7.97465"
                           zFract="0.35283158"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.09056"
                           xFract="0.28430293"
                           y3="2.81997"
                           yFract="0.62873903"
                           z3="9.60136"
                           zFract="0.43907268"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.73566"
                           xFract="0.95477205"
                           y3="1.38749"
                           yFract="0.30935404"
                           z3="9.51298"
                           zFract="0.42966553"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.90012"
                           xFract="0.65639117"
                           y3="4.36038"
                           yFract="0.97218804"
                           z3="10.6717"
                           zFract="0.4788591"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.17711"
                           xFract="0.53150688"
                           y3="4.22627"
                           yFract="0.94228694"
                           z3="10.58787"
                           zFract="0.47721678"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.0462"
                           xFract="0.13178522"
                           y3="0.63456"
                           yFract="0.14148116"
                           z3="5.32469"
                           zFract="0.24697834"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33157"
                           xFract="0.13387417"
                           y3="2.85323"
                           yFract="0.63615466"
                           z3="5.50928"
                           zFract="0.24826731"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59254"
                           xFract="0.63201103"
                           y3="0.56303"
                           yFract="0.12553287"
                           z3="5.54162"
                           zFract="0.24997847"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92074"
                           xFract="0.63369409"
                           y3="2.85991"
                           yFract="0.63764403"
                           z3="5.65136"
                           zFract="0.24748409"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22186"
                           xFract="0.29103886"
                           y3="1.24715"
                           yFract="0.27806391"
                           z3="7.57508"
                           zFract="0.34866784"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48694"
                           xFract="0.27659849"
                           y3="3.57933"
                           yFract="0.79804554"
                           z3="7.58853"
                           zFract="0.3417566"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.6719"
                           xFract="0.76699957"
                           y3="1.22647"
                           yFract="0.27345311"
                           z3="7.56321"
                           zFract="0.34107309"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03868"
                           xFract="0.78491184"
                           y3="3.44438"
                           yFract="0.76795716"
                           z3="7.97342"
                           zFract="0.35276631"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.08712"
                           xFract="0.28368563"
                           y3="2.81954"
                           yFract="0.62864316"
                           z3="9.60441"
                           zFract="0.43922713"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.73445"
                           xFract="0.95425381"
                           y3="1.39005"
                           yFract="0.30992482"
                           z3="9.51201"
                           zFract="0.42961901"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.90329"
                           xFract="0.65701846"
                           y3="4.36025"
                           yFract="0.97215905"
                           z3="10.67794"
                           zFract="0.47914438"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.18079"
                           xFract="0.53233827"
                           y3="4.22519"
                           yFract="0.94204614"
                           z3="10.59414"
                           zFract="0.4775036"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04429"
                           xFract="0.13173471"
                           y3="0.63169"
                           yFract="0.14084127"
                           z3="5.32866"
                           zFract="0.24717583"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32845"
                           xFract="0.13355308"
                           y3="2.85069"
                           yFract="0.63558835"
                           z3="5.51047"
                           zFract="0.24833667"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.5876"
                           xFract="0.6309316"
                           y3="0.56415"
                           yFract="0.12578259"
                           z3="5.53756"
                           zFract="0.24979943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91848"
                           xFract="0.63349595"
                           y3="2.85776"
                           yFract="0.63716467"
                           z3="5.65295"
                           zFract="0.24756917"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22081"
                           xFract="0.29073591"
                           y3="1.24805"
                           yFract="0.27826457"
                           z3="7.57918"
                           zFract="0.34886268"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48454"
                           xFract="0.27735618"
                           y3="3.56833"
                           yFract="0.79559298"
                           z3="7.59884"
                           zFract="0.34226801"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68223"
                           xFract="0.76874232"
                           y3="1.22876"
                           yFract="0.27396368"
                           z3="7.56829"
                           zFract="0.34127898"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03905"
                           xFract="0.78360176"
                           y3="3.45682"
                           yFract="0.77073077"
                           z3="7.96973"
                           zFract="0.35257048"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.07682"
                           xFract="0.28183872"
                           y3="2.81824"
                           yFract="0.62835331"
                           z3="9.61356"
                           zFract="0.43969044"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.73081"
                           xFract="0.9526938"
                           y3="1.39776"
                           yFract="0.31164384"
                           z3="9.50908"
                           zFract="0.42947849"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.91282"
                           xFract="0.65890753"
                           y3="4.35983"
                           yFract="0.97206541"
                           z3="10.69668"
                           zFract="0.48000117"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.19183"
                           xFract="0.53483358"
                           y3="4.22194"
                           yFract="0.94132153"
                           z3="10.61296"
                           zFract="0.47836452"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04047"
                           xFract="0.13163369"
                           y3="0.62595"
                           yFract="0.13956148"
                           z3="5.33661"
                           zFract="0.24757128"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32221"
                           xFract="0.1329109"
                           y3="2.84561"
                           yFract="0.63445571"
                           z3="5.51284"
                           zFract="0.2484749"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57773"
                           xFract="0.62877577"
                           y3="0.56638"
                           yFract="0.12627979"
                           z3="5.52942"
                           zFract="0.24944039"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91396"
                           xFract="0.63309856"
                           y3="2.85347"
                           yFract="0.63620817"
                           z3="5.65614"
                           zFract="0.24773978"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21871"
                           xFract="0.29013223"
                           y3="1.24983"
                           yFract="0.27866144"
                           z3="7.58739"
                           zFract="0.34925286"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47973"
                           xFract="0.27886742"
                           y3="3.54635"
                           yFract="0.79069233"
                           z3="7.61946"
                           zFract="0.34329082"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70288"
                           xFract="0.77222813"
                           y3="1.23332"
                           yFract="0.27498038"
                           z3="7.57845"
                           zFract="0.34169082"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03979"
                           xFract="0.78098271"
                           y3="3.48169"
                           yFract="0.77627577"
                           z3="7.96235"
                           zFract="0.35217885"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.05623"
                           xFract="0.27814462"
                           y3="2.81566"
                           yFract="0.62777808"
                           z3="9.63184"
                           zFract="0.44061606"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.72354"
                           xFract="0.94957794"
                           y3="1.41316"
                           yFract="0.31507741"
                           z3="9.50324"
                           zFract="0.4291984"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.93187"
                           xFract="0.66268263"
                           y3="4.3590"
                           yFract="0.97188035"
                           z3="10.73416"
                           zFract="0.48171475"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.21391"
                           xFract="0.53982419"
                           y3="4.21544"
                           yFract="0.93987229"
                           z3="10.65059"
                           zFract="0.48008591"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.03809"
                           xFract="0.13178108"
                           y3="0.62048"
                           yFract="0.13834189"
                           z3="5.33856"
                           zFract="0.24767923"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31894"
                           xFract="0.13237645"
                           y3="2.84473"
                           yFract="0.63425951"
                           z3="5.5137"
                           zFract="0.24852635"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57831"
                           xFract="0.62856582"
                           y3="0.56928"
                           yFract="0.12692637"
                           z3="5.5291"
                           zFract="0.24941878"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91124"
                           xFract="0.63276928"
                           y3="2.8517"
                           yFract="0.63581353"
                           z3="5.65731"
                           zFract="0.24780575"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21721"
                           xFract="0.28961122"
                           y3="1.25191"
                           yFract="0.2791252"
                           z3="7.59051"
                           zFract="0.34940082"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4812"
                           xFract="0.27977245"
                           y3="3.54076"
                           yFract="0.78944599"
                           z3="7.61899"
                           zFract="0.34327375"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70492"
                           xFract="0.77236041"
                           y3="1.23568"
                           yFract="0.27550656"
                           z3="7.57551"
                           zFract="0.34154237"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04074"
                           xFract="0.78074989"
                           y3="3.48544"
                           yFract="0.77711187"
                           z3="7.95576"
                           zFract="0.35185913"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.05324"
                           xFract="0.2774133"
                           y3="2.81704"
                           yFract="0.62808576"
                           z3="9.64862"
                           zFract="0.44141355"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.72116"
                           xFract="0.94851142"
                           y3="1.41862"
                           yFract="0.31629477"
                           z3="9.5099"
                           zFract="0.42951016"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.93397"
                           xFract="0.6632119"
                           y3="4.35789"
                           yFract="0.97163287"
                           z3="10.75148"
                           zFract="0.48252718"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.22588"
                           xFract="0.54231382"
                           y3="4.21386"
                           yFract="0.93952001"
                           z3="10.66943"
                           zFract="0.4809423"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
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                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.03635"
                           xFract="0.13188893"
                           y3="0.61648"
                           yFract="0.13745006"
                           z3="5.33999"
                           zFract="0.24775835"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31654"
                           xFract="0.13198354"
                           y3="2.84409"
                           yFract="0.63411681"
                           z3="5.51434"
                           zFract="0.24856452"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57874"
                           xFract="0.6284135"
                           y3="0.5714"
                           yFract="0.12739904"
                           z3="5.52886"
                           zFract="0.24940269"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90925"
                           xFract="0.63252783"
                           y3="2.85041"
                           yFract="0.63552592"
                           z3="5.65816"
                           zFract="0.24785373"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21612"
                           xFract="0.28923168"
                           y3="1.25343"
                           yFract="0.27946409"
                           z3="7.5928"
                           zFract="0.3495094"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48227"
                           xFract="0.28043356"
                           y3="3.53667"
                           yFract="0.78853409"
                           z3="7.61865"
                           zFract="0.34326147"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70642"
                           xFract="0.77245827"
                           y3="1.23741"
                           yFract="0.27589228"
                           z3="7.57337"
                           zFract="0.34143425"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04143"
                           xFract="0.78057897"
                           y3="3.48818"
                           yFract="0.77772278"
                           z3="7.95094"
                           zFract="0.3516253"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.05106"
                           xFract="0.27687856"
                           y3="2.81806"
                           yFract="0.62831318"
                           z3="9.6609"
                           zFract="0.44199714"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.71943"
                           xFract="0.94773271"
                           y3="1.42262"
                           yFract="0.31718661"
                           z3="9.51477"
                           zFract="0.42973809"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.93551"
                           xFract="0.66359959"
                           y3="4.35708"
                           yFract="0.97145227"
                           z3="10.76415"
                           zFract="0.48312147"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.23463"
                           xFract="0.54413317"
                           y3="4.21271"
                           yFract="0.93926361"
                           z3="10.68322"
                           zFract="0.48156917"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.03527"
                           xFract="0.13202332"
                           y3="0.61339"
                           yFract="0.13676111"
                           z3="5.34053"
                           zFract="0.24779209"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31469"
                           xFract="0.13166365"
                           y3="2.84375"
                           yFract="0.63404101"
                           z3="5.51466"
                           zFract="0.24858552"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.5796"
                           xFract="0.6283954"
                           y3="0.57306"
                           yFract="0.12776916"
                           z3="5.52919"
                           zFract="0.24941299"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90793"
                           xFract="0.6323526"
                           y3="2.84969"
                           yFract="0.63536539"
                           z3="5.65831"
                           zFract="0.24786581"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21502"
                           xFract="0.28888241"
                           y3="1.25466"
                           yFract="0.27973833"
                           z3="7.59478"
                           zFract="0.34960388"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48315"
                           xFract="0.28086357"
                           y3="3.53433"
                           yFract="0.78801236"
                           z3="7.61883"
                           zFract="0.34327132"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70659"
                           xFract="0.77236785"
                           y3="1.23852"
                           yFract="0.27613977"
                           z3="7.57179"
                           zFract="0.34135741"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04207"
                           xFract="0.78064606"
                           y3="3.48869"
                           yFract="0.77783649"
                           z3="7.94724"
                           zFract="0.35144815"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.05102"
                           xFract="0.27664426"
                           y3="2.8201"
                           yFract="0.62876802"
                           z3="9.66943"
                           zFract="0.44239603"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.71826"
                           xFract="0.94724663"
                           y3="1.42496"
                           yFract="0.31770833"
                           z3="9.51839"
                           zFract="0.42990824"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.94137"
                           xFract="0.66467586"
                           y3="4.35759"
                           yFract="0.97156598"
                           z3="10.77429"
                           zFract="0.48358181"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.23544"
                           xFract="0.54448857"
                           y3="4.21092"
                           yFract="0.93886451"
                           z3="10.69309"
                           zFract="0.48203519"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.03293"
                           xFract="0.13231727"
                           y3="0.60667"
                           yFract="0.13526282"
                           z3="5.34172"
                           zFract="0.24786617"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31066"
                           xFract="0.13096672"
                           y3="2.84301"
                           yFract="0.63387602"
                           z3="5.51536"
                           zFract="0.24863139"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58147"
                           xFract="0.62835821"
                           y3="0.57665"
                           yFract="0.12856958"
                           z3="5.52991"
                           zFract="0.24943555"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90509"
                           xFract="0.63197791"
                           y3="2.84812"
                           yFract="0.63501534"
                           z3="5.65862"
                           zFract="0.24789124"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21264"
                           xFract="0.28812353"
                           y3="1.25735"
                           yFract="0.2803381"
                           z3="7.59909"
                           zFract="0.34980947"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48506"
                           xFract="0.28179592"
                           y3="3.52926"
                           yFract="0.78688196"
                           z3="7.61923"
                           zFract="0.34329314"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70695"
                           xFract="0.77216979"
                           y3="1.24093"
                           yFract="0.2766771"
                           z3="7.56837"
                           zFract="0.34119109"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04346"
                           xFract="0.78079151"
                           y3="3.4898"
                           yFract="0.77808398"
                           z3="7.93918"
                           zFract="0.35106226"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.05092"
                           xFract="0.27613292"
                           y3="2.82453"
                           yFract="0.62975573"
                           z3="9.68798"
                           zFract="0.44326355"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.71573"
                           xFract="0.9461922"
                           y3="1.43005"
                           yFract="0.3188432"
                           z3="9.52628"
                           zFract="0.43027905"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.95412"
                           xFract="0.66701752"
                           y3="4.3587"
                           yFract="0.97181346"
                           z3="10.79635"
                           zFract="0.48458329"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.2372"
                           xFract="0.54526086"
                           y3="4.20703"
                           yFract="0.9379972"
                           z3="10.71456"
                           zFract="0.48304891"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.03283"
                           xFract="0.13252339"
                           y3="0.60464"
                           yFract="0.13481022"
                           z3="5.3414"
                           zFract="0.24785476"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30922"
                           xFract="0.13072164"
                           y3="2.84271"
                           yFract="0.63380913"
                           z3="5.51536"
                           zFract="0.24863604"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58212"
                           xFract="0.62837059"
                           y3="0.57767"
                           yFract="0.128797"
                           z3="5.53047"
                           zFract="0.24945837"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90467"
                           xFract="0.63189782"
                           y3="2.84811"
                           yFract="0.63501311"
                           z3="5.65767"
                           zFract="0.24784768"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21123"
                           xFract="0.28776542"
                           y3="1.25812"
                           yFract="0.28050977"
                           z3="7.60146"
                           zFract="0.349924"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48516"
                           xFract="0.28193075"
                           y3="3.52822"
                           yFract="0.78665008"
                           z3="7.62232"
                           zFract="0.34344028"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70662"
                           xFract="0.7720649"
                           y3="1.2413"
                           yFract="0.2767596"
                           z3="7.56919"
                           zFract="0.34123009"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04399"
                           xFract="0.78105946"
                           y3="3.48831"
                           yFract="0.77775177"
                           z3="7.93678"
                           zFract="0.35095006"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.05308"
                           xFract="0.27613514"
                           y3="2.82827"
                           yFract="0.63058959"
                           z3="9.69145"
                           zFract="0.44341468"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.71506"
                           xFract="0.94594272"
                           y3="1.43113"
                           yFract="0.31908399"
                           z3="9.52695"
                           zFract="0.43031077"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.95582"
                           xFract="0.66734729"
                           y3="4.35869"
                           yFract="0.97181123"
                           z3="10.80429"
                           zFract="0.48495277"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.23942"
                           xFract="0.5457689"
                           y3="4.20632"
                           yFract="0.9378389"
                           z3="10.72293"
                           zFract="0.48343833"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.03255"
                           xFract="0.1331423"
                           y3="0.59858"
                           yFract="0.13345908"
                           z3="5.34044"
                           zFract="0.24782043"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30489"
                           xFract="0.12998226"
                           y3="2.84183"
                           yFract="0.63361292"
                           z3="5.51538"
                           zFract="0.24865095"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58405"
                           xFract="0.62840498"
                           y3="0.58072"
                           yFract="0.12947703"
                           z3="5.53217"
                           zFract="0.24952786"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90343"
                           xFract="0.63166032"
                           y3="2.84809"
                           yFract="0.63500865"
                           z3="5.65483"
                           zFract="0.24771739"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20703"
                           xFract="0.28669577"
                           y3="1.26044"
                           yFract="0.28102704"
                           z3="7.60857"
                           zFract="0.35026747"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48547"
                           xFract="0.2823372"
                           y3="3.5251"
                           yFract="0.78595444"
                           z3="7.63157"
                           zFract="0.34388073"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70562"
                           xFract="0.7717494"
                           y3="1.2424"
                           yFract="0.27700485"
                           z3="7.57166"
                           zFract="0.3413476"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0456"
                           xFract="0.78186605"
                           y3="3.48385"
                           yFract="0.77675737"
                           z3="7.92957"
                           zFract="0.35061291"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.05954"
                           xFract="0.27614015"
                           y3="2.83947"
                           yFract="0.63308674"
                           z3="9.70186"
                           zFract="0.44386816"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.71303"
                           xFract="0.94519264"
                           y3="1.43435"
                           yFract="0.31980192"
                           z3="9.52896"
                           zFract="0.43040602"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.9609"
                           xFract="0.66833163"
                           y3="4.35867"
                           yFract="0.97180677"
                           z3="10.82812"
                           zFract="0.48606171"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.24608"
                           xFract="0.54729081"
                           y3="4.20421"
                           yFract="0.93736845"
                           z3="10.74804"
                           zFract="0.48460656"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.03198"
                           xFract="0.1343804"
                           y3="0.58644"
                           yFract="0.13075235"
                           z3="5.33852"
                           zFract="0.24775182"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29624"
                           xFract="0.12850543"
                           y3="2.84007"
                           yFract="0.63322052"
                           z3="5.51541"
                           zFract="0.24868026"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58791"
                           xFract="0.62847264"
                           y3="0.58683"
                           yFract="0.13083931"
                           z3="5.53557"
                           zFract="0.24966683"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90094"
                           xFract="0.63118448"
                           y3="2.84804"
                           yFract="0.6349975"
                           z3="5.64915"
                           zFract="0.24745685"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19861"
                           xFract="0.28455372"
                           y3="1.26507"
                           yFract="0.28205934"
                           z3="7.62279"
                           zFract="0.3509545"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48608"
                           xFract="0.28314816"
                           y3="3.51886"
                           yFract="0.78456318"
                           z3="7.65008"
                           zFract="0.34476213"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70364"
                           xFract="0.77112116"
                           y3="1.24461"
                           yFract="0.27749759"
                           z3="7.57661"
                           zFract="0.34158301"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04882"
                           xFract="0.78347814"
                           y3="3.47494"
                           yFract="0.7747708"
                           z3="7.91514"
                           zFract="0.34993813"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.07247"
                           xFract="0.27615099"
                           y3="2.86188"
                           yFract="0.63808326"
                           z3="9.72268"
                           zFract="0.44477508"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.70897"
                           xFract="0.94369248"
                           y3="1.44079"
                           yFract="0.32123778"
                           z3="9.53297"
                           zFract="0.43059605"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.97106"
                           xFract="0.67029918"
                           y3="4.35864"
                           yFract="0.97180009"
                           z3="10.87576"
                           zFract="0.48827865"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.25938"
                           xFract="0.550333"
                           y3="4.19997"
                           yFract="0.93642311"
                           z3="10.79827"
                           zFract="0.48694359"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.03084"
                           xFract="0.13685659"
                           y3="0.56216"
                           yFract="0.1253389"
                           z3="5.33467"
                           zFract="0.24761413"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.27895"
                           xFract="0.12555482"
                           y3="2.83654"
                           yFract="0.63243347"
                           z3="5.51547"
                           zFract="0.24873888"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59564"
                           xFract="0.628611"
                           y3="0.59904"
                           yFract="0.13356164"
                           z3="5.54237"
                           zFract="0.24994475"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89596"
                           xFract="0.63023059"
                           y3="2.84796"
                           yFract="0.63497967"
                           z3="5.6378"
                           zFract="0.2469362"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18177"
                           xFract="0.28026963"
                           y3="1.27433"
                           yFract="0.28412395"
                           z3="7.65123"
                           zFract="0.35232857"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48731"
                           xFract="0.28477201"
                           y3="3.50638"
                           yFract="0.78178064"
                           z3="7.68711"
                           zFract="0.34652537"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69967"
                           xFract="0.76986386"
                           y3="1.24902"
                           yFract="0.27848084"
                           z3="7.58649"
                           zFract="0.34205294"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05525"
                           xFract="0.78670259"
                           y3="3.4571"
                           yFract="0.7707932"
                           z3="7.88629"
                           zFract="0.34858911"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.09833"
                           xFract="0.27617378"
                           y3="2.90669"
                           yFract="0.64807408"
                           z3="9.76431"
                           zFract="0.44658846"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.70086"
                           xFract="0.9406941"
                           y3="1.45367"
                           yFract="0.3241095"
                           z3="9.54099"
                           zFract="0.43097608"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.99138"
                           xFract="0.67423651"
                           y3="4.35856"
                           yFract="0.97178225"
                           z3="10.97104"
                           zFract="0.49271257"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.2860"
                           xFract="0.556419"
                           y3="4.19151"
                           yFract="0.93453687"
                           z3="10.89872"
                           zFract="0.49161708"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.0315"
                           xFract="0.13543487"
                           y3="0.57611"
                           yFract="0.12844918"
                           z3="5.33688"
                           zFract="0.24769313"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28888"
                           xFract="0.12724912"
                           y3="2.83857"
                           yFract="0.63288608"
                           z3="5.51544"
                           zFract="0.24870542"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.5912"
                           xFract="0.62853228"
                           y3="0.59202"
                           yFract="0.13199647"
                           z3="5.53847"
                           zFract="0.2497854"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89882"
                           xFract="0.63077796"
                           y3="2.84801"
                           yFract="0.63499081"
                           z3="5.64432"
                           zFract="0.24723528"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19144"
                           xFract="0.28272997"
                           y3="1.26901"
                           yFract="0.2829378"
                           z3="7.63489"
                           zFract="0.35153912"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48661"
                           xFract="0.28384036"
                           y3="3.51355"
                           yFract="0.78337926"
                           z3="7.66584"
                           zFract="0.34551255"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70195"
                           xFract="0.77058564"
                           y3="1.24649"
                           yFract="0.27791676"
                           z3="7.58081"
                           zFract="0.34178278"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05156"
                           xFract="0.78485082"
                           y3="3.46735"
                           yFract="0.77307854"
                           z3="7.90286"
                           zFract="0.34936391"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.08348"
                           xFract="0.27616158"
                           y3="2.88095"
                           yFract="0.6423351"
                           z3="9.74039"
                           zFract="0.44554648"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.70552"
                           xFract="0.94241688"
                           y3="1.44627"
                           yFract="0.3224596"
                           z3="9.53638"
                           zFract="0.43075763"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.97971"
                           xFract="0.67197592"
                           y3="4.3586"
                           yFract="0.97179117"
                           z3="10.9163"
                           zFract="0.49016521"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.27071"
                           xFract="0.55292324"
                           y3="4.19637"
                           yFract="0.93562045"
                           z3="10.84101"
                           zFract="0.48893208"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
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                     <bond atomRefs2="a5 a11" order="S"/>
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                     <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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.03299"
                           xFract="0.13593506"
                           y3="0.5742"
                           yFract="0.12802333"
                           z3="5.34072"
                           zFract="0.24787308"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28894"
                           xFract="0.12755171"
                           y3="2.83595"
                           yFract="0.63230192"
                           z3="5.51772"
                           zFract="0.24881712"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58839"
                           xFract="0.62786685"
                           y3="0.59312"
                           yFract="0.13224172"
                           z3="5.54074"
                           zFract="0.2498987"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89758"
                           xFract="0.63050824"
                           y3="2.84828"
                           yFract="0.63505101"
                           z3="5.64388"
                           zFract="0.24721766"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1922"
                           xFract="0.28333448"
                           y3="1.26489"
                           yFract="0.28201921"
                           z3="7.63966"
                           zFract="0.35176871"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48556"
                           xFract="0.28346189"
                           y3="3.51513"
                           yFract="0.78373154"
                           z3="7.67251"
                           zFract="0.34582742"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69834"
                           xFract="0.77031642"
                           y3="1.24263"
                           yFract="0.27705613"
                           z3="7.58479"
                           zFract="0.3419873"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05049"
                           xFract="0.78483054"
                           y3="3.46567"
                           yFract="0.77270396"
                           z3="7.89858"
                           zFract="0.349168"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.08857"
                           xFract="0.27594615"
                           y3="2.89175"
                           yFract="0.64474306"
                           z3="9.74975"
                           zFract="0.44595507"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.71118"
                           xFract="0.94262262"
                           y3="1.45427"
                           yFract="0.32424328"
                           z3="9.53599"
                           zFract="0.43070955"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.98769"
                           xFract="0.67335209"
                           y3="4.3601"
                           yFract="0.97212561"
                           z3="10.94643"
                           zFract="0.49156029"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.27342"
                           xFract="0.55367373"
                           y3="4.19433"
                           yFract="0.93516561"
                           z3="10.87224"
                           zFract="0.49040015"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.0358"
                           xFract="0.13687814"
                           y3="0.5706"
                           yFract="0.12722068"
                           z3="5.34795"
                           zFract="0.24821187"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28904"
                           xFract="0.12811969"
                           y3="2.83101"
                           yFract="0.6312005"
                           z3="5.52202"
                           zFract="0.24902783"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.5831"
                           xFract="0.62661313"
                           y3="0.5952"
                           yFract="0.13270548"
                           z3="5.54502"
                           zFract="0.25011229"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89524"
                           xFract="0.6299981"
                           y3="2.8488"
                           yFract="0.63516695"
                           z3="5.64305"
                           zFract="0.24718441"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19363"
                           xFract="0.28447389"
                           y3="1.25712"
                           yFract="0.28028682"
                           z3="7.64865"
                           zFract="0.35220144"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4836"
                           xFract="0.28275089"
                           y3="3.51812"
                           yFract="0.78439819"
                           z3="7.68508"
                           zFract="0.34642076"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69154"
                           xFract="0.7698081"
                           y3="1.23537"
                           yFract="0.27543745"
                           z3="7.59229"
                           zFract="0.34237266"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04848"
                           xFract="0.78479291"
                           y3="3.46251"
                           yFract="0.77199941"
                           z3="7.8905"
                           zFract="0.34879811"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.09818"
                           xFract="0.2755406"
                           y3="2.91213"
                           yFract="0.64928698"
                           z3="9.7674"
                           zFract="0.4467255"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.72184"
                           xFract="0.94300647"
                           y3="1.46937"
                           yFract="0.32760996"
                           z3="9.53527"
                           zFract="0.43061963"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.00273"
                           xFract="0.67594545"
                           y3="4.36293"
                           yFract="0.97275658"
                           z3="11.00323"
                           zFract="0.49419026"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.27852"
                           xFract="0.55508729"
                           y3="4.19048"
                           yFract="0.93430722"
                           z3="10.9311"
                           zFract="0.49316709"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04144"
                           xFract="0.13876927"
                           y3="0.56339"
                           yFract="0.12561314"
                           z3="5.36242"
                           zFract="0.2488899"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28924"
                           xFract="0.12925565"
                           y3="2.82113"
                           yFract="0.62899766"
                           z3="5.53061"
                           zFract="0.24944877"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57251"
                           xFract="0.62410376"
                           y3="0.59936"
                           yFract="0.13363299"
                           z3="5.55359"
                           zFract="0.25053998"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89057"
                           xFract="0.62897864"
                           y3="2.84985"
                           yFract="0.63540106"
                           z3="5.64139"
                           zFract="0.24711787"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19648"
                           xFract="0.28674967"
                           y3="1.24159"
                           yFract="0.27682425"
                           z3="7.66663"
                           zFract="0.3530669"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47967"
                           xFract="0.28132695"
                           y3="3.5241"
                           yFract="0.78573149"
                           z3="7.71023"
                           zFract="0.34760792"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.67794"
                           xFract="0.76879367"
                           y3="1.22083"
                           yFract="0.27219562"
                           z3="7.60728"
                           zFract="0.34314296"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04445"
                           xFract="0.78471682"
                           y3="3.45618"
                           yFract="0.77058808"
                           z3="7.87435"
                           zFract="0.34805884"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.11739"
                           xFract="0.27472866"
                           y3="2.95288"
                           yFract="0.65837257"
                           z3="9.80269"
                           zFract="0.44826592"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.74318"
                           xFract="0.94378026"
                           y3="1.49955"
                           yFract="0.33433888"
                           z3="9.53381"
                           zFract="0.43043881"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03281"
                           xFract="0.68113329"
                           y3="4.36858"
                           yFract="0.9740163"
                           z3="11.11683"
                           zFract="0.49945023"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.28872"
                           xFract="0.55791443"
                           y3="4.18278"
                           yFract="0.93259043"
                           z3="11.04882"
                           zFract="0.49870097"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.0392"
                           xFract="0.13801858"
                           y3="0.56625"
                           yFract="0.1262508"
                           z3="5.35667"
                           zFract="0.24862047"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28916"
                           xFract="0.12880482"
                           y3="2.82505"
                           yFract="0.62987166"
                           z3="5.5272"
                           zFract="0.24928167"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57672"
                           xFract="0.62510093"
                           y3="0.59771"
                           yFract="0.13326511"
                           z3="5.55019"
                           zFract="0.25037028"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89242"
                           xFract="0.62938294"
                           y3="2.84943"
                           yFract="0.63530742"
                           z3="5.64205"
                           zFract="0.24714435"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19534"
                           xFract="0.28584402"
                           y3="1.24776"
                           yFract="0.27819991"
                           z3="7.65949"
                           zFract="0.35272324"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48123"
                           xFract="0.28189287"
                           y3="3.52172"
                           yFract="0.78520084"
                           z3="7.70024"
                           zFract="0.34713637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68334"
                           xFract="0.7691957"
                           y3="1.22661"
                           yFract="0.27348432"
                           z3="7.60133"
                           zFract="0.34283719"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04605"
                           xFract="0.78474738"
                           y3="3.45869"
                           yFract="0.77114771"
                           z3="7.88076"
                           zFract="0.34835226"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.10976"
                           xFract="0.27505166"
                           y3="2.93669"
                           yFract="0.65476286"
                           z3="9.78867"
                           zFract="0.44765394"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.7347"
                           xFract="0.94347246"
                           y3="1.48756"
                           yFract="0.3316656"
                           z3="9.53439"
                           zFract="0.43051065"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02086"
                           xFract="0.6790729"
                           y3="4.36633"
                           yFract="0.97351464"
                           z3="11.07171"
                           zFract="0.49736108"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.28466"
                           xFract="0.55678966"
                           y3="4.18584"
                           yFract="0.93327269"
                           z3="11.00206"
                           zFract="0.49650286"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.03943"
                           xFract="0.13809303"
                           y3="0.56598"
                           yFract="0.1261906"
                           z3="5.3576"
                           zFract="0.24866411"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.2893"
                           xFract="0.12889075"
                           y3="2.82452"
                           yFract="0.6297535"
                           z3="5.52775"
                           zFract="0.24930809"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57611"
                           xFract="0.62496856"
                           y3="0.59784"
                           yFract="0.13329409"
                           z3="5.55065"
                           zFract="0.25039351"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89215"
                           xFract="0.62933296"
                           y3="2.84941"
                           yFract="0.63530296"
                           z3="5.64211"
                           zFract="0.24714799"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19569"
                           xFract="0.28602386"
                           y3="1.24675"
                           yFract="0.27797473"
                           z3="7.66038"
                           zFract="0.35276588"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48095"
                           xFract="0.2818032"
                           y3="3.52204"
                           yFract="0.78527219"
                           z3="7.70156"
                           zFract="0.34719888"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68254"
                           xFract="0.76914211"
                           y3="1.2257"
                           yFract="0.27328143"
                           z3="7.60224"
                           zFract="0.34288392"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04574"
                           xFract="0.78472743"
                           y3="3.45833"
                           yFract="0.77106744"
                           z3="7.87998"
                           zFract="0.34831698"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.11089"
                           xFract="0.27501246"
                           y3="2.93901"
                           yFract="0.65528013"
                           z3="9.79078"
                           zFract="0.44774629"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.73608"
                           xFract="0.94351158"
                           y3="1.48961"
                           yFract="0.33212266"
                           z3="9.53425"
                           zFract="0.43049664"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02154"
                           xFract="0.67919215"
                           y3="4.36644"
                           yFract="0.97353917"
                           z3="11.07852"
                           zFract="0.49768002"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.28634"
                           xFract="0.55713112"
                           y3="4.18569"
                           yFract="0.93323924"
                           z3="11.00933"
                           zFract="0.49684104"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04011"
                           xFract="0.13831445"
                           y3="0.56517"
                           yFract="0.12601001"
                           z3="5.36037"
                           zFract="0.2487941"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28973"
                           xFract="0.12915269"
                           y3="2.82291"
                           yFract="0.62939453"
                           z3="5.52939"
                           zFract="0.24938686"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57428"
                           xFract="0.62457256"
                           y3="0.59822"
                           yFract="0.13337882"
                           z3="5.55203"
                           zFract="0.25046322"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89133"
                           xFract="0.62918332"
                           y3="2.84933"
                           yFract="0.63528512"
                           z3="5.64227"
                           zFract="0.24715803"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19674"
                           xFract="0.28656338"
                           y3="1.24372"
                           yFract="0.27729916"
                           z3="7.66304"
                           zFract="0.35289333"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48009"
                           xFract="0.28152921"
                           y3="3.52301"
                           yFract="0.78548846"
                           z3="7.70551"
                           zFract="0.34738598"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68013"
                           xFract="0.76897716"
                           y3="1.22299"
                           yFract="0.27267721"
                           z3="7.60497"
                           zFract="0.34302412"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04479"
                           xFract="0.78466482"
                           y3="3.45724"
                           yFract="0.77082441"
                           z3="7.87764"
                           zFract="0.34821121"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.11426"
                           xFract="0.27489098"
                           y3="2.94597"
                           yFract="0.65683192"
                           z3="9.79711"
                           zFract="0.44802339"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.7402"
                           xFract="0.94362395"
                           y3="1.49577"
                           yFract="0.33349609"
                           z3="9.53382"
                           zFract="0.43045419"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.0236"
                           xFract="0.67955597"
                           y3="4.36675"
                           yFract="0.97360829"
                           z3="11.09896"
                           zFract="0.49863729"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.29135"
                           xFract="0.55815078"
                           y3="4.18523"
                           yFract="0.93313668"
                           z3="11.03116"
                           zFract="0.49785663"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04147"
                           xFract="0.13875619"
                           y3="0.56356"
                           yFract="0.12565104"
                           z3="5.36593"
                           zFract="0.24905502"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29058"
                           xFract="0.12967353"
                           y3="2.8197"
                           yFract="0.62867883"
                           z3="5.53267"
                           zFract="0.24954442"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57063"
                           xFract="0.62378028"
                           y3="0.5990"
                           yFract="0.13355273"
                           z3="5.5548"
                           zFract="0.25060305"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88969"
                           xFract="0.62888292"
                           y3="2.84918"
                           yFract="0.63525168"
                           z3="5.6426"
                           zFract="0.24717857"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19884"
                           xFract="0.2876424"
                           y3="1.23766"
                           yFract="0.27594802"
                           z3="7.66837"
                           zFract="0.3531487"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47837"
                           xFract="0.28098233"
                           y3="3.52494"
                           yFract="0.78591877"
                           z3="7.71342"
                           zFract="0.34776068"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.67532"
                           xFract="0.76864921"
                           y3="1.21757"
                           yFract="0.27146877"
                           z3="7.61044"
                           zFract="0.34330496"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0429"
                           xFract="0.78454044"
                           y3="3.45507"
                           yFract="0.77034059"
                           z3="7.87294"
                           zFract="0.34799869"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.12102"
                           xFract="0.2746519"
                           y3="2.95989"
                           yFract="0.65993552"
                           z3="9.80976"
                           zFract="0.44857708"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.74845"
                           xFract="0.94385063"
                           y3="1.50809"
                           yFract="0.33624295"
                           z3="9.53296"
                           zFract="0.43036926"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.0277"
                           xFract="0.68028088"
                           y3="4.36736"
                           yFract="0.97374429"
                           z3="11.13984"
                           zFract="0.50055192"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.30139"
                           xFract="0.56019287"
                           y3="4.18432"
                           yFract="0.93293379"
                           z3="11.0748"
                           zFract="0.49988678"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.0442"
                           xFract="0.13964382"
                           y3="0.56032"
                           yFract="0.12492865"
                           z3="5.37703"
                           zFract="0.24957591"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29228"
                           xFract="0.13071632"
                           y3="2.81327"
                           yFract="0.6272452"
                           z3="5.53923"
                           zFract="0.24985955"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.56333"
                           xFract="0.62219795"
                           y3="0.60054"
                           yFract="0.13389608"
                           z3="5.56033"
                           zFract="0.25088228"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88641"
                           xFract="0.62828323"
                           y3="2.84887"
                           yFract="0.63518256"
                           z3="5.64325"
                           zFract="0.2472192"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20304"
                           xFract="0.28980046"
                           y3="1.22554"
                           yFract="0.27324575"
                           z3="7.67904"
                           zFract="0.35365991"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47494"
                           xFract="0.27989051"
                           y3="3.5288"
                           yFract="0.78677939"
                           z3="7.72923"
                           zFract="0.34850956"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.6657"
                           xFract="0.76799219"
                           y3="1.20674"
                           yFract="0.26905412"
                           z3="7.62138"
                           zFract="0.34386662"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03912"
                           xFract="0.78429277"
                           y3="3.45072"
                           yFract="0.76937072"
                           z3="7.86356"
                           zFract="0.3475746"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.13452"
                           xFract="0.27416987"
                           y3="2.98773"
                           yFract="0.66614271"
                           z3="9.83507"
                           zFract="0.44968499"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.76494"
                           xFract="0.94430427"
                           y3="1.53271"
                           yFract="0.34173222"
                           z3="9.53125"
                           zFract="0.43019994"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03592"
                           xFract="0.68173232"
                           y3="4.3686"
                           yFract="0.97402076"
                           z3="11.22161"
                           zFract="0.50438155"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.32145"
                           xFract="0.56427208"
                           y3="4.18251"
                           yFract="0.93253023"
                           z3="11.16209"
                           zFract="0.50394761"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04965"
                           xFract="0.14141715"
                           y3="0.55384"
                           yFract="0.12348388"
                           z3="5.39925"
                           zFract="0.25061867"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29569"
                           xFract="0.13280383"
                           y3="2.80041"
                           yFract="0.62437794"
                           z3="5.55236"
                           zFract="0.25049027"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.54873"
                           xFract="0.61903105"
                           y3="0.60364"
                           yFract="0.13458726"
                           z3="5.57139"
                           zFract="0.25144071"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87984"
                           xFract="0.6270808"
                           y3="2.84826"
                           yFract="0.63504655"
                           z3="5.64455"
                           zFract="0.24730048"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21144"
                           xFract="0.29411546"
                           y3="1.20131"
                           yFract="0.26784345"
                           z3="7.70036"
                           zFract="0.35468136"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46808"
                           xFract="0.27770577"
                           y3="3.53653"
                           yFract="0.78850287"
                           z3="7.76086"
                           zFract="0.35000779"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.64645"
                           xFract="0.76667843"
                           y3="1.18506"
                           yFract="0.26422036"
                           z3="7.64326"
                           zFract="0.34499001"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03155"
                           xFract="0.78379662"
                           y3="3.44201"
                           yFract="0.76742874"
                           z3="7.84478"
                           zFract="0.34672552"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.16154"
                           xFract="0.27320968"
                           y3="3.04341"
                           yFract="0.6785571"
                           z3="9.88569"
                           zFract="0.45190074"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.79792"
                           xFract="0.94520934"
                           y3="1.58197"
                           yFract="0.3527152"
                           z3="9.52783"
                           zFract="0.42986125"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05234"
                           xFract="0.68463246"
                           y3="4.37107"
                           yFract="0.97457147"
                           z3="11.38513"
                           zFract="0.51203995"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.36158"
                           xFract="0.57243464"
                           y3="4.17887"
                           yFract="0.93171866"
                           z3="11.33667"
                           zFract="0.51206927"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.0469"
                           xFract="0.14052232"
                           y3="0.55711"
                           yFract="0.12421295"
                           z3="5.38804"
                           zFract="0.2500926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29397"
                           xFract="0.13175051"
                           y3="2.8069"
                           yFract="0.62582495"
                           z3="5.54573"
                           zFract="0.25017179"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.5561"
                           xFract="0.62062914"
                           y3="0.60208"
                           yFract="0.13423944"
                           z3="5.56581"
                           zFract="0.25115895"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88316"
                           xFract="0.62768823"
                           y3="2.84857"
                           yFract="0.63511567"
                           z3="5.64389"
                           zFract="0.24725926"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2072"
                           xFract="0.29193746"
                           y3="1.21354"
                           yFract="0.27057024"
                           z3="7.6896"
                           zFract="0.35416584"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47154"
                           xFract="0.27880783"
                           y3="3.53263"
                           yFract="0.78763333"
                           z3="7.7449"
                           zFract="0.34925181"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.65617"
                           xFract="0.76734257"
                           y3="1.1960"
                           yFract="0.26665953"
                           z3="7.63222"
                           zFract="0.34442316"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03537"
                           xFract="0.78404758"
                           y3="3.4464"
                           yFract="0.76840753"
                           z3="7.85425"
                           zFract="0.34715367"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.14791"
                           xFract="0.27369434"
                           y3="3.01532"
                           yFract="0.67229416"
                           z3="9.86015"
                           zFract="0.45078278"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.78128"
                           xFract="0.94475224"
                           y3="1.55712"
                           yFract="0.34717466"
                           z3="9.52956"
                           zFract="0.43003234"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.04405"
                           xFract="0.68316748"
                           y3="4.36983"
                           yFract="0.974295"
                           z3="11.30261"
                           zFract="0.50817516"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.34133"
                           xFract="0.56831537"
                           y3="4.18071"
                           yFract="0.93212891"
                           z3="11.24858"
                           zFract="0.50797122"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04522"
                           xFract="0.14011867"
                           y3="0.55782"
                           yFract="0.12437125"
                           z3="5.39007"
                           zFract="0.25019198"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29508"
                           xFract="0.13196288"
                           y3="2.80692"
                           yFract="0.62582941"
                           z3="5.54699"
                           zFract="0.25022796"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.55628"
                           xFract="0.62080055"
                           y3="0.60085"
                           yFract="0.1339652"
                           z3="5.56606"
                           zFract="0.25117227"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88261"
                           xFract="0.62775071"
                           y3="2.84705"
                           yFract="0.63477677"
                           z3="5.64558"
                           zFract="0.24734307"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20937"
                           xFract="0.29261242"
                           y3="1.21124"
                           yFract="0.27005743"
                           z3="7.68948"
                           zFract="0.35415776"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47016"
                           xFract="0.27867986"
                           y3="3.53138"
                           yFract="0.78735463"
                           z3="7.74693"
                           zFract="0.34935359"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.6554"
                           xFract="0.76735252"
                           y3="1.19457"
                           yFract="0.2663407"
                           z3="7.63494"
                           zFract="0.34455602"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03417"
                           xFract="0.78399995"
                           y3="3.44474"
                           yFract="0.76803742"
                           z3="7.85441"
                           zFract="0.34716745"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.15127"
                           xFract="0.27377973"
                           y3="3.0204"
                           yFract="0.6734268"
                           z3="9.86588"
                           zFract="0.45103477"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.78422"
                           xFract="0.94440547"
                           y3="1.56536"
                           yFract="0.34901184"
                           z3="9.52876"
                           zFract="0.42997237"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.04724"
                           xFract="0.68367425"
                           y3="4.37082"
                           yFract="0.97451573"
                           z3="11.3221"
                           zFract="0.50908324"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.34418"
                           xFract="0.56891189"
                           y3="4.1803"
                           yFract="0.93203749"
                           z3="11.26911"
                           zFract="0.50893166"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04021"
                           xFract="0.13891353"
                           y3="0.55995"
                           yFract="0.12484616"
                           z3="5.39617"
                           zFract="0.25049049"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29842"
                           xFract="0.13259861"
                           y3="2.80701"
                           yFract="0.62584948"
                           z3="5.55074"
                           zFract="0.25039498"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.55683"
                           xFract="0.6213167"
                           y3="0.59716"
                           yFract="0.13314248"
                           z3="5.56683"
                           zFract="0.25121316"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88098"
                           xFract="0.62793981"
                           y3="2.84251"
                           yFract="0.63376454"
                           z3="5.65062"
                           zFract="0.24759299"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21588"
                           xFract="0.29463399"
                           y3="1.20437"
                           yFract="0.2685257"
                           z3="7.68913"
                           zFract="0.35413395"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46604"
                           xFract="0.27829761"
                           y3="3.52765"
                           yFract="0.78652299"
                           z3="7.75302"
                           zFract="0.34965885"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.65311"
                           xFract="0.76738626"
                           y3="1.19028"
                           yFract="0.2653842"
                           z3="7.64311"
                           zFract="0.344955"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03056"
                           xFract="0.78385845"
                           y3="3.43973"
                           yFract="0.76692039"
                           z3="7.85488"
                           zFract="0.34720839"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.16135"
                           xFract="0.2740359"
                           y3="3.03564"
                           yFract="0.6768247"
                           z3="9.88309"
                           zFract="0.45179168"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.79303"
                           xFract="0.94335991"
                           y3="1.59011"
                           yFract="0.35453009"
                           z3="9.52637"
                           zFract="0.42979293"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05678"
                           xFract="0.68518764"
                           y3="4.3738"
                           yFract="0.97518015"
                           z3="11.38057"
                           zFract="0.51180757"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.35274"
                           xFract="0.5707034"
                           y3="4.17907"
                           yFract="0.93176325"
                           z3="11.33072"
                           zFract="0.5118139"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.03017"
                           xFract="0.13650049"
                           y3="0.5642"
                           yFract="0.12579374"
                           z3="5.40836"
                           zFract="0.25108711"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30509"
                           xFract="0.13387034"
                           y3="2.80717"
                           yFract="0.62588515"
                           z3="5.55826"
                           zFract="0.25073003"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.55794"
                           xFract="0.62234982"
                           y3="0.58979"
                           yFract="0.13149927"
                           z3="5.56835"
                           zFract="0.25129393"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87771"
                           xFract="0.62831718"
                           y3="2.83342"
                           yFract="0.63173784"
                           z3="5.66072"
                           zFract="0.24809381"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2289"
                           xFract="0.29867824"
                           y3="1.19062"
                           yFract="0.26546001"
                           z3="7.68843"
                           zFract="0.35408634"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45778"
                           xFract="0.27753145"
                           y3="3.52017"
                           yFract="0.78485525"
                           z3="7.76519"
                           zFract="0.35026899"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.64853"
                           xFract="0.76745372"
                           y3="1.1817"
                           yFract="0.26347121"
                           z3="7.65945"
                           zFract="0.34575297"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02334"
                           xFract="0.78357435"
                           y3="3.42972"
                           yFract="0.76468857"
                           z3="7.85583"
                           zFract="0.34729074"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.18151"
                           xFract="0.27454824"
                           y3="3.06612"
                           yFract="0.68362051"
                           z3="9.91749"
                           zFract="0.45330455"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.81066"
                           xFract="0.94127184"
                           y3="1.6396"
                           yFract="0.36556436"
                           z3="9.5216"
                           zFract="0.4294345"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.07588"
                           xFract="0.68821719"
                           y3="4.37977"
                           yFract="0.97651122"
                           z3="11.4975"
                           zFract="0.51725569"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.36986"
                           xFract="0.57428751"
                           y3="4.1766"
                           yFract="0.93121254"
                           z3="11.45394"
                           zFract="0.5175784"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.0101"
                           xFract="0.13167524"
                           y3="0.57271"
                           yFract="0.12769112"
                           z3="5.43276"
                           zFract="0.25228126"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31843"
                           xFract="0.13641381"
                           y3="2.80749"
                           yFract="0.6259565"
                           z3="5.57328"
                           zFract="0.25139919"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.56016"
                           xFract="0.62441718"
                           y3="0.57504"
                           yFract="0.12821062"
                           z3="5.57139"
                           zFract="0.25145549"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87117"
                           xFract="0.62907192"
                           y3="2.81524"
                           yFract="0.62768443"
                           z3="5.68091"
                           zFract="0.249095"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25494"
                           xFract="0.30676674"
                           y3="1.16312"
                           yFract="0.25932862"
                           z3="7.68702"
                           zFract="0.35399065"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44128"
                           xFract="0.2760019"
                           y3="3.50522"
                           yFract="0.78152201"
                           z3="7.78954"
                           zFract="0.35148966"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.63936"
                           xFract="0.76758561"
                           y3="1.16455"
                           yFract="0.25964746"
                           z3="7.69213"
                           zFract="0.34734892"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0089"
                           xFract="0.78300503"
                           y3="3.40971"
                           yFract="0.76022715"
                           z3="7.85771"
                           zFract="0.34745446"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.22183"
                           xFract="0.2755718"
                           y3="3.12709"
                           yFract="0.69721434"
                           z3="9.9863"
                           zFract="0.45633074"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.84593"
                           xFract="0.9370965"
                           y3="1.73859"
                           yFract="0.38763511"
                           z3="9.51205"
                           zFract="0.42871712"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.11407"
                           xFract="0.69427656"
                           y3="4.39169"
                           yFract="0.9791689"
                           z3="11.73136"
                           zFract="0.52815199"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40411"
                           xFract="0.58145546"
                           y3="4.17168"
                           yFract="0.93011558"
                           z3="11.70038"
                           zFract="0.52910733"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.00244"
                           xFract="0.12982339"
                           y3="0.57605"
                           yFract="0.12843581"
                           z3="5.43297"
                           zFract="0.25230769"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32211"
                           xFract="0.13666658"
                           y3="2.81162"
                           yFract="0.62687732"
                           z3="5.5728"
                           zFract="0.25135905"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.56679"
                           xFract="0.62716386"
                           y3="0.56185"
                           yFract="0.12526978"
                           z3="5.56936"
                           zFract="0.25136268"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86944"
                           xFract="0.62940272"
                           y3="2.80925"
                           yFract="0.6263489"
                           z3="5.68828"
                           zFract="0.24945749"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24936"
                           xFract="0.30632769"
                           y3="1.15736"
                           yFract="0.25804438"
                           z3="7.67716"
                           zFract="0.35355148"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43248"
                           xFract="0.27619866"
                           y3="3.48813"
                           yFract="0.77771163"
                           z3="7.80429"
                           zFract="0.35223905"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.65174"
                           xFract="0.77042994"
                           y3="1.16049"
                           yFract="0.25874224"
                           z3="7.70664"
                           zFract="0.34800412"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00794"
                           xFract="0.78327923"
                           y3="3.40557"
                           yFract="0.7593041"
                           z3="7.86746"
                           zFract="0.34792386"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.23938"
                           xFract="0.27560176"
                           y3="3.15737"
                           yFract="0.70396556"
                           z3="10.00248"
                           zFract="0.45699241"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.85975"
                           xFract="0.93569233"
                           y3="1.77529"
                           yFract="0.39581773"
                           z3="9.50403"
                           zFract="0.42823781"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.11432"
                           xFract="0.6941583"
                           y3="4.39319"
                           yFract="0.97950334"
                           z3="11.82434"
                           zFract="0.53253273"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43038"
                           xFract="0.58604665"
                           y3="4.17607"
                           yFract="0.93109437"
                           z3="11.79935"
                           zFract="0.5336906"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.00279"
                           xFract="0.12990772"
                           y3="0.5759"
                           yFract="0.12840236"
                           z3="5.43296"
                           zFract="0.25230646"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32194"
                           xFract="0.1366537"
                           y3="2.81144"
                           yFract="0.62683719"
                           z3="5.57282"
                           zFract="0.25136078"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.56649"
                           xFract="0.62703923"
                           y3="0.56245"
                           yFract="0.12540356"
                           z3="5.56946"
                           zFract="0.25136725"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86951"
                           xFract="0.62938627"
                           y3="2.80952"
                           yFract="0.6264091"
                           z3="5.68795"
                           zFract="0.24944128"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24961"
                           xFract="0.30634714"
                           y3="1.15762"
                           yFract="0.25810235"
                           z3="7.6776"
                           zFract="0.35357107"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43288"
                           xFract="0.27619048"
                           y3="3.4889"
                           yFract="0.77788331"
                           z3="7.80362"
                           zFract="0.35220502"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.65118"
                           xFract="0.77030168"
                           y3="1.16067"
                           yFract="0.25878237"
                           z3="7.70599"
                           zFract="0.34797479"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00798"
                           xFract="0.78326586"
                           y3="3.40576"
                           yFract="0.75934646"
                           z3="7.86702"
                           zFract="0.34790268"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.23858"
                           xFract="0.27559925"
                           y3="3.1560"
                           yFract="0.7036601"
                           z3="10.00175"
                           zFract="0.45696259"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.85912"
                           xFract="0.93575489"
                           y3="1.77363"
                           yFract="0.39544761"
                           z3="9.50439"
                           zFract="0.42825938"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.11431"
                           xFract="0.69416414"
                           y3="4.39312"
                           yFract="0.97948773"
                           z3="11.82014"
                           zFract="0.53233485"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42919"
                           xFract="0.5858388"
                           y3="4.17587"
                           yFract="0.93104978"
                           z3="11.79488"
                           zFract="0.5334836"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="0.99935"
                           xFract="0.12909606"
                           y3="0.57722"
                           yFract="0.12869667"
                           z3="5.42948"
                           zFract="0.2521501"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3235"
                           xFract="0.13659878"
                           y3="2.81465"
                           yFract="0.62755289"
                           z3="5.57016"
                           zFract="0.2512255"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.57216"
                           xFract="0.62925602"
                           y3="0.55236"
                           yFract="0.1231539"
                           z3="5.5681"
                           zFract="0.25130362"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86855"
                           xFract="0.62951387"
                           y3="2.8067"
                           yFract="0.62578036"
                           z3="5.69224"
                           zFract="0.24965103"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24126"
                           xFract="0.30503382"
                           y3="1.15491"
                           yFract="0.25749813"
                           z3="7.66674"
                           zFract="0.35308764"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42718"
                           xFract="0.27669335"
                           y3="3.47445"
                           yFract="0.77466155"
                           z3="7.81343"
                           zFract="0.35270814"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.66272"
                           xFract="0.77281702"
                           y3="1.15811"
                           yFract="0.2582116"
                           z3="7.7141"
                           zFract="0.34832815"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00938"
                           xFract="0.78338326"
                           y3="3.40714"
                           yFract="0.75965415"
                           z3="7.87471"
                           zFract="0.34825891"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.24994"
                           xFract="0.275331"
                           y3="3.17819"
                           yFract="0.70860757"
                           z3="10.00882"
                           zFract="0.45722609"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.86844"
                           xFract="0.93521108"
                           y3="1.79475"
                           yFract="0.40015652"
                           z3="9.50081"
                           zFract="0.42802842"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.12636"
                           xFract="0.69591401"
                           y3="4.39834"
                           yFract="0.98065158"
                           z3="11.88005"
                           zFract="0.53511609"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43325"
                           xFract="0.58666148"
                           y3="4.17553"
                           yFract="0.93097398"
                           z3="11.85762"
                           zFract="0.53643062"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="0.99484"
                           xFract="0.1280309"
                           y3="0.57896"
                           yFract="0.12908462"
                           z3="5.4249"
                           zFract="0.25194426"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32555"
                           xFract="0.13652754"
                           y3="2.81886"
                           yFract="0.62849155"
                           z3="5.56667"
                           zFract="0.251048"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.5796"
                           xFract="0.63216485"
                           y3="0.53912"
                           yFract="0.12020191"
                           z3="5.56631"
                           zFract="0.25121987"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86728"
                           xFract="0.62968038"
                           y3="2.80299"
                           yFract="0.62495318"
                           z3="5.69787"
                           zFract="0.24992634"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23029"
                           xFract="0.3033095"
                           y3="1.15134"
                           yFract="0.25670216"
                           z3="7.65246"
                           zFract="0.35245196"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4197"
                           xFract="0.27735632"
                           y3="3.45546"
                           yFract="0.77042755"
                           z3="7.8263"
                           zFract="0.35336825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.67788"
                           xFract="0.77612106"
                           y3="1.15475"
                           yFract="0.25746245"
                           z3="7.72476"
                           zFract="0.34879263"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01121"
                           xFract="0.78353492"
                           y3="3.40896"
                           yFract="0.76005993"
                           z3="7.88481"
                           zFract="0.3487268"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.26485"
                           xFract="0.27497496"
                           y3="3.20735"
                           yFract="0.71510907"
                           z3="10.0181"
                           zFract="0.45757192"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.88067"
                           xFract="0.93449463"
                           y3="1.82249"
                           yFract="0.40634141"
                           z3="9.49611"
                           zFract="0.42772519"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14218"
                           xFract="0.69821281"
                           y3="4.40518"
                           yFract="0.98217662"
                           z3="11.95875"
                           zFract="0.53876969"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43858"
                           xFract="0.58774079"
                           y3="4.17509"
                           yFract="0.93087587"
                           z3="11.94003"
                           zFract="0.54030158"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="0.99664"
                           xFract="0.12852994"
                           y3="0.5776"
                           yFract="0.12878139"
                           z3="5.41927"
                           zFract="0.25167589"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32575"
                           xFract="0.13654066"
                           y3="2.81909"
                           yFract="0.62854283"
                           z3="5.56331"
                           zFract="0.25088862"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58295"
                           xFract="0.63337337"
                           y3="0.53407"
                           yFract="0.11907597"
                           z3="5.56761"
                           zFract="0.25127993"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8664"
                           xFract="0.62952802"
                           y3="2.80283"
                           yFract="0.6249175"
                           z3="5.70017"
                           zFract="0.25003759"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22434"
                           xFract="0.30248016"
                           y3="1.14845"
                           yFract="0.25605781"
                           z3="7.6386"
                           zFract="0.35182046"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41826"
                           xFract="0.27830627"
                           y3="3.4444"
                           yFract="0.76796162"
                           z3="7.82828"
                           zFract="0.35348424"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68343"
                           xFract="0.77757609"
                           y3="1.15131"
                           yFract="0.25669547"
                           z3="7.72535"
                           zFract="0.34881018"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01383"
                           xFract="0.78289306"
                           y3="3.4193"
                           yFract="0.76236533"
                           z3="7.88617"
                           zFract="0.3487661"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.27117"
                           xFract="0.27422545"
                           y3="3.2251"
                           yFract="0.7190666"
                           z3="10.02278"
                           zFract="0.4577447"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.88782"
                           xFract="0.9349951"
                           y3="1.83043"
                           yFract="0.40811171"
                           z3="9.50237"
                           zFract="0.42798646"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1455"
                           xFract="0.69858923"
                           y3="4.40757"
                           yFract="0.98270949"
                           z3="11.99711"
                           zFract="0.54056478"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44475"
                           xFract="0.58871706"
                           y3="4.17704"
                           yFract="0.93131064"
                           z3="11.98029"
                           zFract="0.54217876"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.00175"
                           xFract="0.12994433"
                           y3="0.57376"
                           yFract="0.12792523"
                           z3="5.40337"
                           zFract="0.25091788"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32631"
                           xFract="0.13657562"
                           y3="2.81975"
                           yFract="0.62868998"
                           z3="5.55386"
                           zFract="0.25044034"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.5924"
                           xFract="0.63678297"
                           y3="0.51982"
                           yFract="0.11589879"
                           z3="5.57129"
                           zFract="0.25144997"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86392"
                           xFract="0.62909965"
                           y3="2.80237"
                           yFract="0.62481494"
                           z3="5.70664"
                           zFract="0.25035057"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20757"
                           xFract="0.30014652"
                           y3="1.14027"
                           yFract="0.254234"
                           z3="7.59948"
                           zFract="0.35003802"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41419"
                           xFract="0.28098235"
                           y3="3.41322"
                           yFract="0.76100974"
                           z3="7.83386"
                           zFract="0.35381115"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69911"
                           xFract="0.78168479"
                           y3="1.14161"
                           yFract="0.25453277"
                           z3="7.72699"
                           zFract="0.34885846"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02124"
                           xFract="0.78108261"
                           y3="3.4485"
                           yFract="0.76887575"
                           z3="7.8900"
                           zFract="0.34887653"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.28897"
                           xFract="0.2721036"
                           y3="3.27519"
                           yFract="0.73023464"
                           z3="10.03597"
                           zFract="0.45823158"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.90797"
                           xFract="0.93639956"
                           y3="1.85286"
                           yFract="0.41311269"
                           z3="9.52005"
                           zFract="0.42872446"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15486"
                           xFract="0.69965023"
                           y3="4.41431"
                           yFract="0.98421224"
                           z3="12.10535"
                           zFract="0.54562999"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.46216"
                           xFract="0.59147319"
                           y3="4.18253"
                           yFract="0.93253469"
                           z3="12.09388"
                           zFract="0.54747507"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.00269"
                           xFract="0.13020491"
                           y3="0.57305"
                           yFract="0.12776693"
                           z3="5.40042"
                           zFract="0.25077726"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32641"
                           xFract="0.13658163"
                           y3="2.81987"
                           yFract="0.62871673"
                           z3="5.55211"
                           zFract="0.25035733"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59415"
                           xFract="0.63741561"
                           y3="0.51717"
                           yFract="0.11530795"
                           z3="5.57198"
                           zFract="0.25148188"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86346"
                           xFract="0.62902072"
                           y3="2.80228"
                           yFract="0.62479488"
                           z3="5.70784"
                           zFract="0.25040863"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20445"
                           xFract="0.29971215"
                           y3="1.13875"
                           yFract="0.2538951"
                           z3="7.59222"
                           zFract="0.34970726"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41344"
                           xFract="0.28148151"
                           y3="3.40742"
                           yFract="0.75971657"
                           z3="7.8349"
                           zFract="0.35387204"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70202"
                           xFract="0.78244729"
                           y3="1.13981"
                           yFract="0.25413144"
                           z3="7.7273"
                           zFract="0.34886769"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02261"
                           xFract="0.78074551"
                           y3="3.45392"
                           yFract="0.77008419"
                           z3="7.89071"
                           zFract="0.348897"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.29228"
                           xFract="0.27170953"
                           y3="3.2845"
                           yFract="0.7323104"
                           z3="10.03841"
                           zFract="0.45832153"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.91171"
                           xFract="0.93666059"
                           y3="1.85702"
                           yFract="0.4140402"
                           z3="9.52333"
                           zFract="0.42886137"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1566"
                           xFract="0.69984668"
                           y3="4.41557"
                           yFract="0.98449317"
                           z3="12.12545"
                           zFract="0.54657057"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.46539"
                           xFract="0.59198436"
                           y3="4.18355"
                           yFract="0.93276211"
                           z3="12.11498"
                           zFract="0.54845891"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.0088"
                           xFract="0.13189371"
                           y3="0.56848"
                           yFract="0.126748"
                           z3="5.39271"
                           zFract="0.25040374"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3256"
                           xFract="0.13701588"
                           y3="2.81455"
                           yFract="0.62753059"
                           z3="5.54934"
                           zFract="0.25023795"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59553"
                           xFract="0.63723371"
                           y3="0.52121"
                           yFract="0.11620871"
                           z3="5.57184"
                           zFract="0.25146455"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86332"
                           xFract="0.62897699"
                           y3="2.80243"
                           yFract="0.62482832"
                           z3="5.70899"
                           zFract="0.250463"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1971"
                           xFract="0.29827896"
                           y3="1.13886"
                           yFract="0.25391963"
                           z3="7.57968"
                           zFract="0.34913703"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41791"
                           xFract="0.283162"
                           y3="3.40007"
                           yFract="0.75807782"
                           z3="7.83078"
                           zFract="0.35367716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70575"
                           xFract="0.78310177"
                           y3="1.14041"
                           yFract="0.25426521"
                           z3="7.72773"
                           zFract="0.3488762"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02438"
                           xFract="0.78023808"
                           y3="3.46157"
                           yFract="0.77178983"
                           z3="7.89142"
                           zFract="0.3489126"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.29713"
                           xFract="0.27066138"
                           y3="3.30238"
                           yFract="0.73629691"
                           z3="10.04094"
                           zFract="0.45839696"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9203"
                           xFract="0.93827797"
                           y3="1.85741"
                           yFract="0.41412716"
                           z3="9.52391"
                           zFract="0.42886328"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16935"
                           xFract="0.70165081"
                           y3="4.42152"
                           yFract="0.98581978"
                           z3="12.15683"
                           zFract="0.5480034"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45918"
                           xFract="0.59087819"
                           y3="4.1827"
                           yFract="0.9325726"
                           z3="12.14739"
                           zFract="0.55000636"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.00729"
                           xFract="0.13147628"
                           y3="0.56961"
                           yFract="0.12699995"
                           z3="5.39462"
                           zFract="0.25049626"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3258"
                           xFract="0.13690795"
                           y3="2.81587"
                           yFract="0.6278249"
                           z3="5.55002"
                           zFract="0.25026723"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59519"
                           xFract="0.63727904"
                           y3="0.52021"
                           yFract="0.11598575"
                           z3="5.57187"
                           zFract="0.25146862"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86335"
                           xFract="0.62898723"
                           y3="2.80239"
                           yFract="0.6248194"
                           z3="5.7087"
                           zFract="0.25044931"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19892"
                           xFract="0.29863304"
                           y3="1.13884"
                           yFract="0.25391517"
                           z3="7.58278"
                           zFract="0.34927797"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4168"
                           xFract="0.28274527"
                           y3="3.40189"
                           yFract="0.75848361"
                           z3="7.83179"
                           zFract="0.35372494"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70483"
                           xFract="0.78294057"
                           y3="1.14026"
                           yFract="0.25423177"
                           z3="7.72762"
                           zFract="0.34887391"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02394"
                           xFract="0.78036292"
                           y3="3.45968"
                           yFract="0.77136844"
                           z3="7.89124"
                           zFract="0.34890854"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.29593"
                           xFract="0.27092028"
                           y3="3.29796"
                           yFract="0.73531143"
                           z3="10.04031"
                           zFract="0.4583781"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.91817"
                           xFract="0.93787729"
                           y3="1.85731"
                           yFract="0.41410486"
                           z3="9.52377"
                           zFract="0.42886299"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1662"
                           xFract="0.70120508"
                           y3="4.42005"
                           yFract="0.98549203"
                           z3="12.14907"
                           zFract="0.54764906"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.46072"
                           xFract="0.59115259"
                           y3="4.18291"
                           yFract="0.93261942"
                           z3="12.13938"
                           zFract="0.5496239"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.01522"
                           xFract="0.13376793"
                           y3="0.56278"
                           yFract="0.12547713"
                           z3="5.3856"
                           zFract="0.2500595"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32416"
                           xFract="0.13750826"
                           y3="2.80761"
                           yFract="0.62598325"
                           z3="5.5477"
                           zFract="0.25017637"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59597"
                           xFract="0.63633143"
                           y3="0.5301"
                           yFract="0.11819082"
                           z3="5.57041"
                           zFract="0.25138101"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86436"
                           xFract="0.62917472"
                           y3="2.80246"
                           yFract="0.62483501"
                           z3="5.70899"
                           zFract="0.25045995"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19127"
                           xFract="0.29688197"
                           y3="1.14129"
                           yFract="0.25446142"
                           z3="7.57158"
                           zFract="0.34876788"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42489"
                           xFract="0.28480131"
                           y3="3.39746"
                           yFract="0.7574959"
                           z3="7.82437"
                           zFract="0.35335915"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70733"
                           xFract="0.78304517"
                           y3="1.14367"
                           yFract="0.25499206"
                           z3="7.72808"
                           zFract="0.34888269"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02525"
                           xFract="0.78009086"
                           y3="3.46441"
                           yFract="0.77242303"
                           z3="7.89202"
                           zFract="0.34893363"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.30013"
                           xFract="0.26978979"
                           y3="3.31545"
                           yFract="0.73921099"
                           z3="10.04031"
                           zFract="0.45833677"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.92773"
                           xFract="0.94008202"
                           y3="1.8541"
                           yFract="0.41338916"
                           z3="9.51931"
                           zFract="0.42863048"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16638"
                           xFract="0.7010122"
                           y3="4.4221"
                           yFract="0.98594909"
                           z3="12.17653"
                           zFract="0.54893984"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.46532"
                           xFract="0.59162431"
                           y3="4.18667"
                           yFract="0.93345774"
                           z3="12.16786"
                           zFract="0.55094717"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.02162"
                           xFract="0.1356183"
                           y3="0.55726"
                           yFract="0.1242464"
                           z3="5.37832"
                           zFract="0.249707"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32283"
                           xFract="0.13799192"
                           y3="2.80094"
                           yFract="0.62449611"
                           z3="5.54582"
                           zFract="0.25010271"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.5966"
                           xFract="0.63556695"
                           y3="0.53808"
                           yFract="0.11997003"
                           z3="5.56922"
                           zFract="0.25130976"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86517"
                           xFract="0.62932465"
                           y3="2.80252"
                           yFract="0.62484839"
                           z3="5.70922"
                           zFract="0.25046836"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18509"
                           xFract="0.29546729"
                           y3="1.14327"
                           yFract="0.25490288"
                           z3="7.56253"
                           zFract="0.3483557"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43142"
                           xFract="0.28646024"
                           y3="3.39389"
                           yFract="0.75669993"
                           z3="7.81838"
                           zFract="0.35306384"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70935"
                           xFract="0.78313027"
                           y3="1.14642"
                           yFract="0.2556052"
                           z3="7.72845"
                           zFract="0.34888972"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02631"
                           xFract="0.77987153"
                           y3="3.46823"
                           yFract="0.77327474"
                           z3="7.89265"
                           zFract="0.3489539"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.30352"
                           xFract="0.26887586"
                           y3="3.32958"
                           yFract="0.74236141"
                           z3="10.0403"
                           zFract="0.45830292"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.93546"
                           xFract="0.94186411"
                           y3="1.85151"
                           yFract="0.4128117"
                           z3="9.5157"
                           zFract="0.42844229"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16653"
                           xFract="0.70085684"
                           y3="4.42376"
                           yFract="0.98631921"
                           z3="12.19869"
                           zFract="0.54998147"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.46904"
                           xFract="0.59200698"
                           y3="4.1897"
                           yFract="0.93413331"
                           z3="12.19087"
                           zFract="0.55201629"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.0210"
                           xFract="0.13589604"
                           y3="0.55368"
                           yFract="0.1234482"
                           z3="5.37603"
                           zFract="0.2496068"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32089"
                           xFract="0.13761353"
                           y3="2.80097"
                           yFract="0.6245028"
                           z3="5.5454"
                           zFract="0.25008845"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59921"
                           xFract="0.63565284"
                           y3="0.54185"
                           yFract="0.12081059"
                           z3="5.56795"
                           zFract="0.25123605"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86882"
                           xFract="0.63008917"
                           y3="2.80199"
                           yFract="0.62473022"
                           z3="5.70794"
                           zFract="0.25039836"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1870"
                           xFract="0.29565108"
                           y3="1.14494"
                           yFract="0.25527522"
                           z3="7.56044"
                           zFract="0.34824886"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43433"
                           xFract="0.28672629"
                           y3="3.39656"
                           yFract="0.75729523"
                           z3="7.81627"
                           zFract="0.3529515"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70776"
                           xFract="0.78266628"
                           y3="1.14783"
                           yFract="0.25591957"
                           z3="7.72654"
                           zFract="0.3488019"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02758"
                           xFract="0.7801948"
                           y3="3.46753"
                           yFract="0.77311867"
                           z3="7.89246"
                           zFract="0.34894244"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.30541"
                           xFract="0.26903801"
                           y3="3.33141"
                           yFract="0.74276942"
                           z3="10.0345"
                           zFract="0.45802094"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.93743"
                           xFract="0.94209059"
                           y3="1.8529"
                           yFract="0.41312161"
                           z3="9.51213"
                           zFract="0.42826596"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16715"
                           xFract="0.70085343"
                           y3="4.42487"
                           yFract="0.98656669"
                           z3="12.20452"
                           zFract="0.55025271"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4685"
                           xFract="0.59175042"
                           y3="4.19107"
                           yFract="0.93443877"
                           z3="12.1967"
                           zFract="0.55229044"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.02002"
                           xFract="0.13634074"
                           y3="0.54797"
                           yFract="0.1221751"
                           z3="5.37239"
                           zFract="0.24944754"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31778"
                           xFract="0.13700783"
                           y3="2.80101"
                           yFract="0.62451172"
                           z3="5.54473"
                           zFract="0.25006577"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60337"
                           xFract="0.63578849"
                           y3="0.54787"
                           yFract="0.12215281"
                           z3="5.56592"
                           zFract="0.25111828"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87464"
                           xFract="0.63130875"
                           y3="2.80114"
                           yFract="0.6245407"
                           z3="5.70589"
                           zFract="0.25028633"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19006"
                           xFract="0.29594613"
                           y3="1.14761"
                           yFract="0.25587052"
                           z3="7.55711"
                           zFract="0.34807856"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43897"
                           xFract="0.2871491"
                           y3="3.40083"
                           yFract="0.75824727"
                           z3="7.81291"
                           zFract="0.35277256"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70522"
                           xFract="0.78192645"
                           y3="1.15007"
                           yFract="0.256419"
                           z3="7.72348"
                           zFract="0.34866121"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0296"
                           xFract="0.78070971"
                           y3="3.46641"
                           yFract="0.77286895"
                           z3="7.89214"
                           zFract="0.3489234"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.30844"
                           xFract="0.2692995"
                           y3="3.33433"
                           yFract="0.74342047"
                           z3="10.02523"
                           zFract="0.45757025"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.94059"
                           xFract="0.94245606"
                           y3="1.85511"
                           yFract="0.41361435"
                           z3="9.50642"
                           zFract="0.42798393"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16814"
                           xFract="0.70084602"
                           y3="4.42666"
                           yFract="0.98696579"
                           z3="12.21383"
                           zFract="0.55068583"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.46763"
                           xFract="0.59133789"
                           y3="4.19327"
                           yFract="0.93492928"
                           z3="12.20601"
                           zFract="0.55272824"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.01806"
                           xFract="0.13722904"
                           y3="0.53656"
                           yFract="0.11963114"
                           z3="5.36509"
                           zFract="0.24912806"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31158"
                           xFract="0.13579809"
                           y3="2.80111"
                           yFract="0.62453401"
                           z3="5.54338"
                           zFract="0.25001984"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61168"
                           xFract="0.63605898"
                           y3="0.5599"
                           yFract="0.12483501"
                           z3="5.56187"
                           zFract="0.25088325"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88628"
                           xFract="0.63374679"
                           y3="2.79945"
                           yFract="0.6241639"
                           z3="5.70181"
                           zFract="0.2500632"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19618"
                           xFract="0.29653623"
                           y3="1.15295"
                           yFract="0.25706113"
                           z3="7.55045"
                           zFract="0.34773797"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44824"
                           xFract="0.2879939"
                           y3="3.40936"
                           yFract="0.76014912"
                           z3="7.80619"
                           zFract="0.35241472"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70014"
                           xFract="0.78044678"
                           y3="1.15455"
                           yFract="0.25741786"
                           z3="7.71737"
                           zFract="0.3483803"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03364"
                           xFract="0.78173954"
                           y3="3.46417"
                           yFract="0.77236952"
                           z3="7.89151"
                           zFract="0.34888578"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.31449"
                           xFract="0.26982053"
                           y3="3.34017"
                           yFract="0.74472255"
                           z3="10.00671"
                           zFract="0.45666982"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9469"
                           xFract="0.94318618"
                           y3="1.85952"
                           yFract="0.4145976"
                           z3="9.49501"
                           zFract="0.42742038"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.17013"
                           xFract="0.70083536"
                           y3="4.43022"
                           yFract="0.98775952"
                           z3="12.23243"
                           zFract="0.55155112"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.46588"
                           xFract="0.59051311"
                           y3="4.19765"
                           yFract="0.93590584"
                           z3="12.22462"
                           zFract="0.55360343"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.01872"
                           xFract="0.13692905"
                           y3="0.54041"
                           yFract="0.12048953"
                           z3="5.36755"
                           zFract="0.24923571"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31367"
                           xFract="0.13620547"
                           y3="2.80108"
                           yFract="0.62452733"
                           z3="5.54384"
                           zFract="0.25003555"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60887"
                           xFract="0.63596663"
                           y3="0.55584"
                           yFract="0.12392979"
                           z3="5.56324"
                           zFract="0.25096274"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88235"
                           xFract="0.6329237"
                           y3="2.80002"
                           yFract="0.62429099"
                           z3="5.70319"
                           zFract="0.25013865"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19412"
                           xFract="0.296339"
                           y3="1.15114"
                           yFract="0.25665757"
                           z3="7.5527"
                           zFract="0.34785302"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44511"
                           xFract="0.28770864"
                           y3="3.40648"
                           yFract="0.75950699"
                           z3="7.80846"
                           zFract="0.35253559"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70186"
                           xFract="0.78094701"
                           y3="1.15304"
                           yFract="0.25708119"
                           z3="7.71943"
                           zFract="0.34847499"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03227"
                           xFract="0.78139028"
                           y3="3.46493"
                           yFract="0.77253897"
                           z3="7.89172"
                           zFract="0.34889836"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.31245"
                           xFract="0.26964493"
                           y3="3.3382"
                           yFract="0.74428332"
                           z3="10.01296"
                           zFract="0.45697369"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.94477"
                           xFract="0.94293987"
                           y3="1.85803"
                           yFract="0.41426539"
                           z3="9.49887"
                           zFract="0.42761101"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16946"
                           xFract="0.70083911"
                           y3="4.42902"
                           yFract="0.98749197"
                           z3="12.22615"
                           zFract="0.55125896"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.46647"
                           xFract="0.59079155"
                           y3="4.19617"
                           yFract="0.93557586"
                           z3="12.21834"
                           zFract="0.5533081"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.01861"
                           xFract="0.13720987"
                           y3="0.53769"
                           yFract="0.11988308"
                           z3="5.36668"
                           zFract="0.24919955"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31285"
                           xFract="0.13598475"
                           y3="2.80164"
                           yFract="0.62465218"
                           z3="5.54327"
                           zFract="0.25001011"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61028"
                           xFract="0.63601821"
                           y3="0.55783"
                           yFract="0.12437348"
                           z3="5.5617"
                           zFract="0.25088273"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88574"
                           xFract="0.6335491"
                           y3="2.80029"
                           yFract="0.62435119"
                           z3="5.70156"
                           zFract="0.25005156"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19701"
                           xFract="0.29675111"
                           y3="1.15246"
                           yFract="0.25695188"
                           z3="7.5502"
                           zFract="0.3477246"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44726"
                           xFract="0.28770226"
                           y3="3.41028"
                           yFract="0.76035424"
                           z3="7.80344"
                           zFract="0.35228635"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70137"
                           xFract="0.78073344"
                           y3="1.15411"
                           yFract="0.25731976"
                           z3="7.71741"
                           zFract="0.34837937"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03397"
                           xFract="0.78157566"
                           y3="3.46622"
                           yFract="0.77282659"
                           z3="7.88989"
                           zFract="0.34880502"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.31443"
                           xFract="0.2699522"
                           y3="3.33888"
                           yFract="0.74443493"
                           z3="10.00842"
                           zFract="0.45675278"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.94589"
                           xFract="0.94305756"
                           y3="1.85892"
                           yFract="0.41446383"
                           z3="9.49693"
                           zFract="0.42751482"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16661"
                           xFract="0.70028479"
                           y3="4.42905"
                           yFract="0.98749866"
                           z3="12.23112"
                           zFract="0.55150147"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.46903"
                           xFract="0.59099438"
                           y3="4.1988"
                           yFract="0.93616224"
                           z3="12.22329"
                           zFract="0.55352971"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.01856"
                           xFract="0.13732348"
                           y3="0.53658"
                           yFract="0.1196356"
                           z3="5.36633"
                           zFract="0.24918505"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31252"
                           xFract="0.13589541"
                           y3="2.80187"
                           yFract="0.62470346"
                           z3="5.54304"
                           zFract="0.24999983"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61086"
                           xFract="0.63604038"
                           y3="0.55864"
                           yFract="0.12455408"
                           z3="5.56108"
                           zFract="0.25085047"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88712"
                           xFract="0.63380257"
                           y3="2.80041"
                           yFract="0.62437794"
                           z3="5.7009"
                           zFract="0.25001626"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19819"
                           xFract="0.29692038"
                           y3="1.15299"
                           yFract="0.25707004"
                           z3="7.54918"
                           zFract="0.34767222"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44814"
                           xFract="0.28770024"
                           y3="3.41183"
                           yFract="0.76069983"
                           z3="7.8014"
                           zFract="0.35218503"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70118"
                           xFract="0.78064895"
                           y3="1.15454"
                           yFract="0.25741563"
                           z3="7.71658"
                           zFract="0.34834007"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03466"
                           xFract="0.7816502"
                           y3="3.46675"
                           yFract="0.77294476"
                           z3="7.88915"
                           zFract="0.34876725"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.31524"
                           xFract="0.27007881"
                           y3="3.33915"
                           yFract="0.74449513"
                           z3="10.00657"
                           zFract="0.45666276"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.94634"
                           xFract="0.94310346"
                           y3="1.85929"
                           yFract="0.41454632"
                           z3="9.49613"
                           zFract="0.42747519"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16545"
                           xFract="0.70005942"
                           y3="4.42906"
                           yFract="0.98750089"
                           z3="12.23314"
                           zFract="0.55160004"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.47007"
                           xFract="0.59107549"
                           y3="4.19988"
                           yFract="0.93640304"
                           z3="12.22531"
                           zFract="0.55362014"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.01908"
                           xFract="0.13762281"
                           y3="0.53479"
                           yFract="0.1192365"
                           z3="5.36655"
                           zFract="0.24919691"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31284"
                           xFract="0.1358662"
                           y3="2.80269"
                           yFract="0.62488629"
                           z3="5.5421"
                           zFract="0.24995322"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61126"
                           xFract="0.63605552"
                           y3="0.5592"
                           yFract="0.12467894"
                           z3="5.55912"
                           zFract="0.25075597"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89025"
                           xFract="0.63430884"
                           y3="2.8013"
                           yFract="0.62457638"
                           z3="5.69887"
                           zFract="0.24991003"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20146"
                           xFract="0.29740152"
                           y3="1.15435"
                           yFract="0.25737327"
                           z3="7.54656"
                           zFract="0.34753698"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44979"
                           xFract="0.28749502"
                           y3="3.41655"
                           yFract="0.76175219"
                           z3="7.79412"
                           zFract="0.35182914"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70211"
                           xFract="0.7806988"
                           y3="1.15571"
                           yFract="0.25767649"
                           z3="7.71463"
                           zFract="0.34824349"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03673"
                           xFract="0.78173942"
                           y3="3.46955"
                           yFract="0.77356905"
                           z3="7.88611"
                           zFract="0.34861327"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.31748"
                           xFract="0.27053853"
                           y3="3.33891"
                           yFract="0.74444162"
                           z3="10.00255"
                           zFract="0.45646716"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9469"
                           xFract="0.94315842"
                           y3="1.85977"
                           yFract="0.41465334"
                           z3="9.49497"
                           zFract="0.42741807"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16615"
                           xFract="0.70004814"
                           y3="4.43038"
                           yFract="0.9877952"
                           z3="12.23783"
                           zFract="0.55181695"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.46879"
                           xFract="0.59064256"
                           y3="4.20155"
                           yFract="0.93677538"
                           z3="12.22982"
                           zFract="0.55383369"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.01976"
                           xFract="0.13801861"
                           y3="0.53241"
                           yFract="0.11870585"
                           z3="5.36685"
                           zFract="0.24921307"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31326"
                           xFract="0.13582523"
                           y3="2.80379"
                           yFract="0.62513155"
                           z3="5.54085"
                           zFract="0.24989123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6118"
                           xFract="0.63607662"
                           y3="0.55995"
                           yFract="0.12484616"
                           z3="5.55651"
                           zFract="0.2506301"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89442"
                           xFract="0.63498286"
                           y3="2.80249"
                           yFract="0.6248417"
                           z3="5.69618"
                           zFract="0.24976918"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20581"
                           xFract="0.29804148"
                           y3="1.15616"
                           yFract="0.25777683"
                           z3="7.54307"
                           zFract="0.34735685"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45199"
                           xFract="0.28722177"
                           y3="3.42284"
                           yFract="0.76315461"
                           z3="7.78441"
                           zFract="0.35135446"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70335"
                           xFract="0.78076638"
                           y3="1.15726"
                           yFract="0.25802208"
                           z3="7.71202"
                           zFract="0.34811426"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03948"
                           xFract="0.7818557"
                           y3="3.47329"
                           yFract="0.77440291"
                           z3="7.88208"
                           zFract="0.34840907"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.32046"
                           xFract="0.2711513"
                           y3="3.33858"
                           yFract="0.74436804"
                           z3="9.9972"
                           zFract="0.45620686"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.94765"
                           xFract="0.94323233"
                           y3="1.86041"
                           yFract="0.41479604"
                           z3="9.49343"
                           zFract="0.42734223"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16707"
                           xFract="0.70003054"
                           y3="4.43214"
                           yFract="0.98818761"
                           z3="12.24408"
                           zFract="0.55210604"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.46708"
                           xFract="0.59006541"
                           y3="4.20377"
                           yFract="0.93727035"
                           z3="12.23584"
                           zFract="0.55411876"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.02113"
                           xFract="0.13881323"
                           y3="0.52764"
                           yFract="0.11764234"
                           z3="5.36745"
                           zFract="0.24924537"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31412"
                           xFract="0.13574827"
                           y3="2.80598"
                           yFract="0.62561983"
                           z3="5.53835"
                           zFract="0.24976722"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61288"
                           xFract="0.63611882"
                           y3="0.56145"
                           yFract="0.1251806"
                           z3="5.55128"
                           zFract="0.25037789"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90275"
                           xFract="0.63632896"
                           y3="2.80487"
                           yFract="0.62537234"
                           z3="5.69079"
                           zFract="0.24948703"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21452"
                           xFract="0.29932333"
                           y3="1.15978"
                           yFract="0.25858394"
                           z3="7.5361"
                           zFract="0.34699704"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45639"
                           xFract="0.28667636"
                           y3="3.43541"
                           yFract="0.76595721"
                           z3="7.76501"
                           zFract="0.35040607"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70583"
                           xFract="0.78090044"
                           y3="1.16037"
                           yFract="0.25871549"
                           z3="7.70681"
                           zFract="0.34785626"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04499"
                           xFract="0.78209131"
                           y3="3.48076"
                           yFract="0.77606842"
                           z3="7.8740"
                           zFract="0.34799973"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.32641"
                           xFract="0.27237491"
                           y3="3.33792"
                           yFract="0.74422089"
                           z3="9.9865"
                           zFract="0.45568629"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.94914"
                           xFract="0.94337823"
                           y3="1.86169"
                           yFract="0.41508142"
                           z3="9.49033"
                           zFract="0.42718963"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16892"
                           xFract="0.69999726"
                           y3="4.43566"
                           yFract="0.98897242"
                           z3="12.25658"
                           zFract="0.55268419"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.46367"
                           xFract="0.58891082"
                           y3="4.20823"
                           yFract="0.93826475"
                           z3="12.24787"
                           zFract="0.55468836"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
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                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a5 a12" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.02043"
                           xFract="0.13840913"
                           y3="0.53006"
                           yFract="0.1181819"
                           z3="5.36715"
                           zFract="0.2492292"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31368"
                           xFract="0.13578648"
                           y3="2.80487"
                           yFract="0.62537234"
                           z3="5.53962"
                           zFract="0.24983022"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61233"
                           xFract="0.6360969"
                           y3="0.56069"
                           yFract="0.12501115"
                           z3="5.55393"
                           zFract="0.25050569"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89852"
                           xFract="0.63564557"
                           y3="2.80366"
                           yFract="0.62510256"
                           z3="5.69352"
                           zFract="0.24962998"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2101"
                           xFract="0.29867317"
                           y3="1.15794"
                           yFract="0.25817369"
                           z3="7.53964"
                           zFract="0.34717978"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45415"
                           xFract="0.28695188"
                           y3="3.42903"
                           yFract="0.76453473"
                           z3="7.77486"
                           zFract="0.35088761"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70457"
                           xFract="0.78083232"
                           y3="1.15879"
                           yFract="0.25836321"
                           z3="7.70946"
                           zFract="0.34798748"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0422"
                           xFract="0.78197284"
                           y3="3.47697"
                           yFract="0.77522341"
                           z3="7.8781"
                           zFract="0.34820742"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.32339"
                           xFract="0.27175329"
                           y3="3.33826"
                           yFract="0.7442967"
                           z3="9.99193"
                           zFract="0.45595046"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.94838"
                           xFract="0.94330349"
                           y3="1.86104"
                           yFract="0.4149365"
                           z3="9.4919"
                           zFract="0.42726693"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16798"
                           xFract="0.70001433"
                           y3="4.43387"
                           yFract="0.98857333"
                           z3="12.25023"
                           zFract="0.55239049"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4654"
                           xFract="0.58949628"
                           y3="4.20597"
                           yFract="0.93776086"
                           z3="12.24176"
                           zFract="0.55439906"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.02216"
                           xFract="0.1386814"
                           y3="0.53062"
                           yFract="0.11830676"
                           z3="5.36762"
                           zFract="0.24924544"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31628"
                           xFract="0.13624471"
                           y3="2.80527"
                           yFract="0.62546153"
                           z3="5.53678"
                           zFract="0.24968815"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61227"
                           xFract="0.63612084"
                           y3="0.56037"
                           yFract="0.1249398"
                           z3="5.55046"
                           zFract="0.25034279"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9013"
                           xFract="0.63608862"
                           y3="2.80451"
                           yFract="0.62529208"
                           z3="5.69029"
                           zFract="0.24946824"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21262"
                           xFract="0.29873388"
                           y3="1.16178"
                           yFract="0.25902986"
                           z3="7.53828"
                           zFract="0.34710197"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45603"
                           xFract="0.28667784"
                           y3="3.43477"
                           yFract="0.76581452"
                           z3="7.76694"
                           zFract="0.35049918"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70876"
                           xFract="0.78123699"
                           y3="1.16244"
                           yFract="0.25917701"
                           z3="7.70791"
                           zFract="0.34789621"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04498"
                           xFract="0.78217378"
                           y3="3.4800"
                           yFract="0.77589897"
                           z3="7.87483"
                           zFract="0.34804016"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.32617"
                           xFract="0.27244401"
                           y3="3.33688"
                           yFract="0.74398901"
                           z3="9.98451"
                           zFract="0.4555949"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.94989"
                           xFract="0.94351768"
                           y3="1.86174"
                           yFract="0.41509257"
                           z3="9.48805"
                           zFract="0.42707988"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16614"
                           xFract="0.69954643"
                           y3="4.43488"
                           yFract="0.98879852"
                           z3="12.25607"
                           zFract="0.55266947"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.46611"
                           xFract="0.58925371"
                           y3="4.20939"
                           yFract="0.93852338"
                           z3="12.24735"
                           zFract="0.55465486"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.02371"
                           xFract="0.13892442"
                           y3="0.53113"
                           yFract="0.11842047"
                           z3="5.36804"
                           zFract="0.24925991"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3186"
                           xFract="0.13665325"
                           y3="2.80563"
                           yFract="0.62554179"
                           z3="5.53424"
                           zFract="0.24956109"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61222"
                           xFract="0.63614227"
                           y3="0.56009"
                           yFract="0.12487737"
                           z3="5.54736"
                           zFract="0.25019724"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9038"
                           xFract="0.63648642"
                           y3="2.80528"
                           yFract="0.62546376"
                           z3="5.6874"
                           zFract="0.24932348"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21488"
                           xFract="0.29879097"
                           y3="1.1652"
                           yFract="0.25979238"
                           z3="7.53707"
                           zFract="0.34703269"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45771"
                           xFract="0.28643178"
                           y3="3.43991"
                           yFract="0.76696053"
                           z3="7.75986"
                           zFract="0.35015193"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.71251"
                           xFract="0.7815988"
                           y3="1.16571"
                           yFract="0.25990609"
                           z3="7.70652"
                           zFract="0.34781439"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04747"
                           xFract="0.78235308"
                           y3="3.48272"
                           yFract="0.77650542"
                           z3="7.87191"
                           zFract="0.34789076"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.32866"
                           xFract="0.27306312"
                           y3="3.33564"
                           yFract="0.74371254"
                           z3="9.97786"
                           zFract="0.45527624"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.95124"
                           xFract="0.9437087"
                           y3="1.86237"
                           yFract="0.41523304"
                           z3="9.4846"
                           zFract="0.42691227"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16449"
                           xFract="0.69912748"
                           y3="4.43578"
                           yFract="0.98899918"
                           z3="12.26129"
                           zFract="0.55291885"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.46673"
                           xFract="0.58903261"
                           y3="4.21246"
                           yFract="0.93920787"
                           z3="12.25234"
                           zFract="0.55488322"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.02607"
                           xFract="0.1390075"
                           y3="0.53449"
                           yFract="0.11916961"
                           z3="5.36782"
                           zFract="0.24923712"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32262"
                           xFract="0.13745043"
                           y3="2.80545"
                           yFract="0.62550166"
                           z3="5.53026"
                           zFract="0.24936214"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61247"
                           xFract="0.63625946"
                           y3="0.55947"
                           yFract="0.12473914"
                           z3="5.54443"
                           zFract="0.2500594"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90514"
                           xFract="0.63673105"
                           y3="2.80541"
                           yFract="0.62549274"
                           z3="5.68409"
                           zFract="0.24916333"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21704"
                           xFract="0.29861105"
                           y3="1.17058"
                           yFract="0.2609919"
                           z3="7.53718"
                           zFract="0.34702266"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45965"
                           xFract="0.28634037"
                           y3="3.44411"
                           yFract="0.76789696"
                           z3="7.75438"
                           zFract="0.34988094"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.71734"
                           xFract="0.7819595"
                           y3="1.17087"
                           yFract="0.26105656"
                           z3="7.70455"
                           zFract="0.34769895"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05026"
                           xFract="0.78259704"
                           y3="3.48538"
                           yFract="0.77709849"
                           z3="7.86944"
                           zFract="0.34776181"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33105"
                           xFract="0.27373508"
                           y3="3.33375"
                           yFract="0.74329115"
                           z3="9.96879"
                           zFract="0.45484485"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.95358"
                           xFract="0.94402338"
                           y3="1.86361"
                           yFract="0.41550951"
                           z3="9.48027"
                           zFract="0.42669929"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16709"
                           xFract="0.69934693"
                           y3="4.43833"
                           yFract="0.98956773"
                           z3="12.2668"
                           zFract="0.55316688"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.46278"
                           xFract="0.58801685"
                           y3="4.21473"
                           yFract="0.93971399"
                           z3="12.25742"
                           zFract="0.55513035"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.02665"
                           xFract="0.13902745"
                           y3="0.53532"
                           yFract="0.11935467"
                           z3="5.36776"
                           zFract="0.24923123"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32361"
                           xFract="0.13764738"
                           y3="2.8054"
                           yFract="0.62549051"
                           z3="5.52927"
                           zFract="0.24931268"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61253"
                           xFract="0.63628883"
                           y3="0.55931"
                           yFract="0.12470346"
                           z3="5.5437"
                           zFract="0.25002508"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90547"
                           xFract="0.63679151"
                           y3="2.80544"
                           yFract="0.62549943"
                           z3="5.68327"
                           zFract="0.24912367"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21757"
                           xFract="0.2985658"
                           y3="1.17191"
                           yFract="0.26128844"
                           z3="7.53721"
                           zFract="0.34702032"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46014"
                           xFract="0.28631849"
                           y3="3.44516"
                           yFract="0.76813106"
                           z3="7.75303"
                           zFract="0.34981412"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.71853"
                           xFract="0.7820474"
                           y3="1.17215"
                           yFract="0.26134195"
                           z3="7.70406"
                           zFract="0.34767028"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05095"
                           xFract="0.78265825"
                           y3="3.48603"
                           yFract="0.77724342"
                           z3="7.86882"
                           zFract="0.3477295"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33164"
                           xFract="0.27390135"
                           y3="3.33328"
                           yFract="0.74318636"
                           z3="9.96654"
                           zFract="0.45473785"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.95416"
                           xFract="0.94410108"
                           y3="1.86392"
                           yFract="0.41557862"
                           z3="9.4792"
                           zFract="0.42664665"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16774"
                           xFract="0.69940262"
                           y3="4.43896"
                           yFract="0.98970819"
                           z3="12.26816"
                           zFract="0.55322808"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4618"
                           xFract="0.58776519"
                           y3="4.21529"
                           yFract="0.93983884"
                           z3="12.25868"
                           zFract="0.55519165"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.02916"
                           xFract="0.13896295"
                           y3="0.54027"
                           yFract="0.12045832"
                           z3="5.3668"
                           zFract="0.24917046"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32805"
                           xFract="0.13853019"
                           y3="2.80518"
                           yFract="0.62544146"
                           z3="5.52505"
                           zFract="0.24910127"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61343"
                           xFract="0.63653058"
                           y3="0.5587"
                           yFract="0.12456746"
                           z3="5.54212"
                           zFract="0.249949"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9058"
                           xFract="0.63688197"
                           y3="2.8052"
                           yFract="0.62544592"
                           z3="5.68042"
                           zFract="0.24898874"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2203"
                           xFract="0.29848386"
                           y3="1.1774"
                           yFract="0.26251249"
                           z3="7.53773"
                           zFract="0.34702779"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46233"
                           xFract="0.28643646"
                           y3="3.44791"
                           yFract="0.7687442"
                           z3="7.74896"
                           zFract="0.34961131"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72242"
                           xFract="0.78220527"
                           y3="1.1775"
                           yFract="0.26253478"
                           z3="7.70109"
                           zFract="0.34751008"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05355"
                           xFract="0.78283882"
                           y3="3.48893"
                           yFract="0.77789"
                           z3="7.86673"
                           zFract="0.34761861"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33347"
                           xFract="0.27447393"
                           y3="3.33131"
                           yFract="0.74274713"
                           z3="9.95789"
                           zFract="0.45432801"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.95691"
                           xFract="0.94445059"
                           y3="1.86556"
                           yFract="0.41594428"
                           z3="9.47635"
                           zFract="0.42650159"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1663"
                           xFract="0.69898651"
                           y3="4.4402"
                           yFract="0.98998466"
                           z3="12.27297"
                           zFract="0.55345695"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.46181"
                           xFract="0.58737285"
                           y3="4.21884"
                           yFract="0.94063035"
                           z3="12.26315"
                           zFract="0.55539645"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.03127"
                           xFract="0.13890775"
                           y3="0.54444"
                           yFract="0.12138806"
                           z3="5.36599"
                           zFract="0.24911921"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33179"
                           xFract="0.13927434"
                           y3="2.80499"
                           yFract="0.6253991"
                           z3="5.52148"
                           zFract="0.24892247"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61418"
                           xFract="0.63673333"
                           y3="0.55818"
                           yFract="0.12445152"
                           z3="5.54079"
                           zFract="0.249885"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90607"
                           xFract="0.63695527"
                           y3="2.80501"
                           yFract="0.62540356"
                           z3="5.67802"
                           zFract="0.24887512"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22259"
                           xFract="0.29841347"
                           y3="1.18202"
                           yFract="0.26354256"
                           z3="7.53817"
                           zFract="0.34703421"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46417"
                           xFract="0.28653341"
                           y3="3.45024"
                           yFract="0.7692637"
                           z3="7.74553"
                           zFract="0.34944038"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7257"
                           xFract="0.7823385"
                           y3="1.18201"
                           yFract="0.26354033"
                           z3="7.69859"
                           zFract="0.34737521"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05574"
                           xFract="0.78299122"
                           y3="3.49137"
                           yFract="0.77843402"
                           z3="7.86497"
                           zFract="0.34752523"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33501"
                           xFract="0.27495713"
                           y3="3.32964"
                           yFract="0.74237479"
                           z3="9.9506"
                           zFract="0.45398264"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.95922"
                           xFract="0.9447428"
                           y3="1.86695"
                           yFract="0.41625419"
                           z3="9.47394"
                           zFract="0.42637898"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16509"
                           xFract="0.69863708"
                           y3="4.44124"
                           yFract="0.99021654"
                           z3="12.27703"
                           zFract="0.55365013"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.46182"
                           xFract="0.58704271"
                           y3="4.22183"
                           yFract="0.941297"
                           z3="12.26691"
                           zFract="0.55556871"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.03189"
                           xFract="0.13889211"
                           y3="0.54566"
                           yFract="0.12166007"
                           z3="5.36575"
                           zFract="0.24910407"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33288"
                           xFract="0.13949174"
                           y3="2.80493"
                           yFract="0.62538572"
                           z3="5.52044"
                           zFract="0.24887039"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6144"
                           xFract="0.63679252"
                           y3="0.55803"
                           yFract="0.12441808"
                           z3="5.5404"
                           zFract="0.24986622"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90614"
                           xFract="0.63697546"
                           y3="2.80495"
                           yFract="0.62539018"
                           z3="5.67731"
                           zFract="0.24884154"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22326"
                           xFract="0.29839307"
                           y3="1.18337"
                           yFract="0.26384355"
                           z3="7.5383"
                           zFract="0.34703616"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46471"
                           xFract="0.28656228"
                           y3="3.45092"
                           yFract="0.76941531"
                           z3="7.74453"
                           zFract="0.34939054"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72666"
                           xFract="0.78237749"
                           y3="1.18333"
                           yFract="0.26383464"
                           z3="7.69786"
                           zFract="0.34733582"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05637"
                           xFract="0.78303417"
                           y3="3.49208"
                           yFract="0.77859232"
                           z3="7.86445"
                           zFract="0.34749771"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33546"
                           xFract="0.27509744"
                           y3="3.32916"
                           yFract="0.74226777"
                           z3="9.94848"
                           zFract="0.45388218"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.95989"
                           xFract="0.94482791"
                           y3="1.86735"
                           yFract="0.41634338"
                           z3="9.47323"
                           zFract="0.4263429"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16473"
                           xFract="0.69853305"
                           y3="4.44155"
                           yFract="0.99028566"
                           z3="12.27821"
                           zFract="0.55370629"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.46182"
                           xFract="0.58694609"
                           y3="4.2227"
                           yFract="0.94149097"
                           z3="12.26801"
                           zFract="0.55561912"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.03336"
                           xFract="0.13880869"
                           y3="0.54897"
                           yFract="0.12239806"
                           z3="5.36448"
                           zFract="0.24903442"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33495"
                           xFract="0.13980308"
                           y3="2.80573"
                           yFract="0.62556409"
                           z3="5.51888"
                           zFract="0.24878953"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61599"
                           xFract="0.63714322"
                           y3="0.55764"
                           yFract="0.12433112"
                           z3="5.54147"
                           zFract="0.24991274"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90601"
                           xFract="0.63691146"
                           y3="2.8053"
                           yFract="0.62546821"
                           z3="5.67664"
                           zFract="0.24880974"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22672"
                           xFract="0.29880765"
                           y3="1.18566"
                           yFract="0.26435413"
                           z3="7.53775"
                           zFract="0.34699641"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46662"
                           xFract="0.28682714"
                           y3="3.45186"
                           yFract="0.76962489"
                           z3="7.74143"
                           zFract="0.34923729"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72688"
                           xFract="0.78216347"
                           y3="1.18564"
                           yFract="0.26434967"
                           z3="7.6946"
                           zFract="0.34717762"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05774"
                           xFract="0.78299138"
                           y3="3.49485"
                           yFract="0.77920992"
                           z3="7.86314"
                           zFract="0.34742736"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33592"
                           xFract="0.27525523"
                           y3="3.32854"
                           yFract="0.74212953"
                           z3="9.94608"
                           zFract="0.45376873"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96134"
                           xFract="0.94498163"
                           y3="1.86849"
                           yFract="0.41659755"
                           z3="9.47475"
                           zFract="0.42640848"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16443"
                           xFract="0.69837954"
                           y3="4.44241"
                           yFract="0.9904774"
                           z3="12.2804"
                           zFract="0.55380898"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4612"
                           xFract="0.58661298"
                           y3="4.22462"
                           yFract="0.94191906"
                           z3="12.26994"
                           zFract="0.55570871"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.03452"
                           xFract="0.13874308"
                           y3="0.55158"
                           yFract="0.12297999"
                           z3="5.36349"
                           zFract="0.24898004"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33658"
                           xFract="0.14004935"
                           y3="2.80635"
                           yFract="0.62570232"
                           z3="5.51765"
                           zFract="0.24872579"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61724"
                           xFract="0.63741931"
                           y3="0.55733"
                           yFract="0.124262"
                           z3="5.54232"
                           zFract="0.24994973"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90591"
                           xFract="0.63686103"
                           y3="2.80558"
                           yFract="0.62553064"
                           z3="5.67611"
                           zFract="0.24878457"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22944"
                           xFract="0.2991336"
                           y3="1.18746"
                           yFract="0.26475546"
                           z3="7.53731"
                           zFract="0.34696481"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46811"
                           xFract="0.28703302"
                           y3="3.4526"
                           yFract="0.76978988"
                           z3="7.73899"
                           zFract="0.34911671"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72706"
                           xFract="0.78199614"
                           y3="1.18746"
                           yFract="0.26475546"
                           z3="7.69203"
                           zFract="0.34705289"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05881"
                           xFract="0.78295613"
                           y3="3.49703"
                           yFract="0.77969597"
                           z3="7.86211"
                           zFract="0.34737207"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33629"
                           xFract="0.27538007"
                           y3="3.32806"
                           yFract="0.74202251"
                           z3="9.9442"
                           zFract="0.45367982"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96249"
                           xFract="0.945104"
                           y3="1.86939"
                           yFract="0.41679821"
                           z3="9.47595"
                           zFract="0.42646024"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16419"
                           xFract="0.69825762"
                           y3="4.44309"
                           yFract="0.99062901"
                           z3="12.28212"
                           zFract="0.55388963"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4607"
                           xFract="0.58634861"
                           y3="4.22613"
                           yFract="0.94225573"
                           z3="12.27146"
                           zFract="0.55577929"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.03684"
                           xFract="0.13861186"
                           y3="0.5568"
                           yFract="0.12414384"
                           z3="5.36149"
                           zFract="0.24887033"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33984"
                           xFract="0.14053966"
                           y3="2.80761"
                           yFract="0.62598325"
                           z3="5.51519"
                           zFract="0.24859829"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61974"
                           xFract="0.6379715"
                           y3="0.55671"
                           yFract="0.12412377"
                           z3="5.5440"
                           zFract="0.25002276"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9057"
                           xFract="0.63675935"
                           y3="2.80613"
                           yFract="0.62565327"
                           z3="5.67505"
                           zFract="0.24873428"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23489"
                           xFract="0.29978742"
                           y3="1.19106"
                           yFract="0.26555811"
                           z3="7.53643"
                           zFract="0.34690158"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47111"
                           xFract="0.28744752"
                           y3="3.45409"
                           yFract="0.77012209"
                           z3="7.7341"
                           zFract="0.34887501"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72742"
                           xFract="0.78166036"
                           y3="1.19111"
                           yFract="0.26556926"
                           z3="7.6869"
                           zFract="0.34680387"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06095"
                           xFract="0.78288562"
                           y3="3.50139"
                           yFract="0.78066808"
                           z3="7.86005"
                           zFract="0.34726149"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33703"
                           xFract="0.27563086"
                           y3="3.32709"
                           yFract="0.74180624"
                           z3="9.94043"
                           zFract="0.45350156"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96478"
                           xFract="0.94534792"
                           y3="1.87118"
                           yFract="0.41719731"
                           z3="9.47834"
                           zFract="0.42656333"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16371"
                           xFract="0.69801378"
                           y3="4.44445"
                           yFract="0.99093224"
                           z3="12.28556"
                           zFract="0.55405094"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45972"
                           xFract="0.58582263"
                           y3="4.22916"
                           yFract="0.94293129"
                           z3="12.2745"
                           zFract="0.5559204"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.03533"
                           xFract="0.13869643"
                           y3="0.55341"
                           yFract="0.123388"
                           z3="5.36279"
                           zFract="0.24894164"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33773"
                           xFract="0.14022281"
                           y3="2.80679"
                           yFract="0.62580042"
                           z3="5.51679"
                           zFract="0.24868119"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61811"
                           xFract="0.63761194"
                           y3="0.55711"
                           yFract="0.12421295"
                           z3="5.54291"
                           zFract="0.2499754"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90583"
                           xFract="0.63682446"
                           y3="2.80577"
                           yFract="0.62557301"
                           z3="5.67574"
                           zFract="0.24876704"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23135"
                           xFract="0.29936292"
                           y3="1.18872"
                           yFract="0.26503639"
                           z3="7.5370"
                           zFract="0.34694258"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46916"
                           xFract="0.28717826"
                           y3="3.45312"
                           yFract="0.76990582"
                           z3="7.73728"
                           zFract="0.34903219"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72719"
                           xFract="0.78187911"
                           y3="1.18874"
                           yFract="0.26504085"
                           z3="7.69023"
                           zFract="0.3469655"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05956"
                           xFract="0.7829312"
                           y3="3.49856"
                           yFract="0.7800371"
                           z3="7.86139"
                           zFract="0.3473334"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33655"
                           xFract="0.2754681"
                           y3="3.32772"
                           yFract="0.7419467"
                           z3="9.94288"
                           zFract="0.4536174"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96329"
                           xFract="0.94518869"
                           y3="1.87002"
                           yFract="0.41693868"
                           z3="9.47679"
                           zFract="0.42649648"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16402"
                           xFract="0.69817144"
                           y3="4.44357"
                           yFract="0.99073603"
                           z3="12.28332"
                           zFract="0.5539459"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.46036"
                           xFract="0.58616516"
                           y3="4.22719"
                           yFract="0.94249206"
                           z3="12.27252"
                           zFract="0.55582848"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.03634"
                           xFract="0.13876175"
                           y3="0.55458"
                           yFract="0.12364887"
                           z3="5.3618"
                           zFract="0.24889009"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3377"
                           xFract="0.14004708"
                           y3="2.80832"
                           yFract="0.62614155"
                           z3="5.51722"
                           zFract="0.248699"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61956"
                           xFract="0.63788117"
                           y3="0.55721"
                           yFract="0.12423525"
                           z3="5.5436"
                           zFract="0.25000358"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90619"
                           xFract="0.63672969"
                           y3="2.80725"
                           yFract="0.62590299"
                           z3="5.67607"
                           zFract="0.24877909"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23236"
                           xFract="0.29947933"
                           y3="1.18943"
                           yFract="0.26519469"
                           z3="7.53714"
                           zFract="0.34694508"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47047"
                           xFract="0.28731935"
                           y3="3.45413"
                           yFract="0.77013101"
                           z3="7.73599"
                           zFract="0.3489659"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72841"
                           xFract="0.78199725"
                           y3="1.1898"
                           yFract="0.26527718"
                           z3="7.68993"
                           zFract="0.34694607"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06018"
                           xFract="0.78303219"
                           y3="3.49873"
                           yFract="0.780075"
                           z3="7.86219"
                           zFract="0.34736905"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33666"
                           xFract="0.27541051"
                           y3="3.32843"
                           yFract="0.742105"
                           z3="9.94301"
                           zFract="0.45362203"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96352"
                           xFract="0.94520761"
                           y3="1.87025"
                           yFract="0.41698996"
                           z3="9.47651"
                           zFract="0.42648223"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1644"
                           xFract="0.69817383"
                           y3="4.44421"
                           yFract="0.99087873"
                           z3="12.28398"
                           zFract="0.55397485"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45937"
                           xFract="0.58587047"
                           y3="4.22812"
                           yFract="0.94269941"
                           z3="12.27298"
                           zFract="0.55585148"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.03768"
                           xFract="0.13884534"
                           y3="0.55616"
                           yFract="0.12400114"
                           z3="5.36049"
                           zFract="0.24882182"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33766"
                           xFract="0.139815"
                           y3="2.81034"
                           yFract="0.62659193"
                           z3="5.51781"
                           zFract="0.24872356"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62149"
                           xFract="0.63824096"
                           y3="0.55733"
                           yFract="0.124262"
                           z3="5.54453"
                           zFract="0.25004166"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90668"
                           xFract="0.63660452"
                           y3="2.80923"
                           yFract="0.62634445"
                           z3="5.6765"
                           zFract="0.24879464"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23371"
                           xFract="0.2996337"
                           y3="1.19039"
                           yFract="0.26540873"
                           z3="7.53733"
                           zFract="0.34694854"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47221"
                           xFract="0.28750803"
                           y3="3.45546"
                           yFract="0.77042755"
                           z3="7.73427"
                           zFract="0.34887756"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73003"
                           xFract="0.78215162"
                           y3="1.19123"
                           yFract="0.26559602"
                           z3="7.68954"
                           zFract="0.34692062"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06101"
                           xFract="0.78316822"
                           y3="3.49895"
                           yFract="0.78012405"
                           z3="7.86325"
                           zFract="0.34741627"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3368"
                           xFract="0.27533318"
                           y3="3.32937"
                           yFract="0.74231459"
                           z3="9.94318"
                           zFract="0.45362807"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96382"
                           xFract="0.94523007"
                           y3="1.87057"
                           yFract="0.4170613"
                           z3="9.47615"
                           zFract="0.42646386"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1649"
                           xFract="0.69817498"
                           y3="4.44507"
                           yFract="0.99107047"
                           z3="12.28486"
                           zFract="0.55401347"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45805"
                           xFract="0.58547645"
                           y3="4.22937"
                           yFract="0.94297811"
                           z3="12.27358"
                           zFract="0.55588149"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="1.04036"
                           xFract="0.13901472"
                           y3="0.5593"
                           yFract="0.12470123"
                           z3="5.35786"
                           zFract="0.24868484"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33759"
                           xFract="0.13935056"
                           y3="2.8144"
                           yFract="0.62749715"
                           z3="5.51897"
                           zFract="0.24877167"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62535"
                           xFract="0.63895945"
                           y3="0.55758"
                           yFract="0.12431774"
                           z3="5.54638"
                           zFract="0.25011733"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90764"
                           xFract="0.63635142"
                           y3="2.81318"
                           yFract="0.62722514"
                           z3="5.67737"
                           zFract="0.2488263"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2364"
                           xFract="0.29994163"
                           y3="1.1923"
                           yFract="0.26583458"
                           z3="7.53771"
                           zFract="0.34695551"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4757"
                           xFract="0.2878851"
                           y3="3.45814"
                           yFract="0.77102508"
                           z3="7.73084"
                           zFract="0.34870129"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73328"
                           xFract="0.78246452"
                           y3="1.19407"
                           yFract="0.26622922"
                           z3="7.68874"
                           zFract="0.34686878"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06267"
                           xFract="0.78343805"
                           y3="3.49941"
                           yFract="0.78022662"
                           z3="7.86537"
                           zFract="0.34751067"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33708"
                           xFract="0.2751774"
                           y3="3.33126"
                           yFract="0.74273598"
                           z3="9.94353"
                           zFract="0.45364061"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96443"
                           xFract="0.94527803"
                           y3="1.8712"
                           yFract="0.41720177"
                           z3="9.47543"
                           zFract="0.4264271"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16591"
                           xFract="0.69817921"
                           y3="4.44679"
                           yFract="0.99145396"
                           z3="12.28662"
                           zFract="0.55409066"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45542"
                           xFract="0.58469256"
                           y3="4.23185"
                           yFract="0.94353105"
                           z3="12.27479"
                           zFract="0.55594198"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.111">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03861"
                           xFract="0.13890407"
                           y3="0.55725"
                           yFract="0.12424417"
                           z3="5.35958"
                           zFract="0.24877441"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33764"
                           xFract="0.13965343"
                           y3="2.81176"
                           yFract="0.62690853"
                           z3="5.51821"
                           zFract="0.2487401"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62283"
                           xFract="0.63849003"
                           y3="0.55742"
                           yFract="0.12428207"
                           z3="5.54517"
                           zFract="0.25006782"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90701"
                           xFract="0.63651616"
                           y3="2.8106"
                           yFract="0.6266499"
                           z3="5.6768"
                           zFract="0.24880555"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23464"
                           xFract="0.2997402"
                           y3="1.19105"
                           yFract="0.26555588"
                           z3="7.53746"
                           zFract="0.34695089"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47343"
                           xFract="0.2876406"
                           y3="3.45639"
                           yFract="0.7706349"
                           z3="7.73308"
                           zFract="0.34881638"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73116"
                           xFract="0.78226124"
                           y3="1.19221"
                           yFract="0.26581452"
                           z3="7.68926"
                           zFract="0.34690252"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06159"
                           xFract="0.78326258"
                           y3="3.49911"
                           yFract="0.78015973"
                           z3="7.86399"
                           zFract="0.34744922"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3369"
                           xFract="0.27527921"
                           y3="3.33003"
                           yFract="0.74246174"
                           z3="9.94331"
                           zFract="0.45363281"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96403"
                           xFract="0.94524624"
                           y3="1.87079"
                           yFract="0.41711036"
                           z3="9.4759"
                           zFract="0.4264511"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16525"
                           xFract="0.69817601"
                           y3="4.44567"
                           yFract="0.99120425"
                           z3="12.28547"
                           zFract="0.55404022"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45714"
                           xFract="0.58520501"
                           y3="4.23023"
                           yFract="0.94316986"
                           z3="12.2740"
                           zFract="0.55590248"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.112">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03896"
                           xFract="0.13892954"
                           y3="0.55763"
                           yFract="0.12432889"
                           z3="5.35928"
                           zFract="0.24875862"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33762"
                           xFract="0.13959514"
                           y3="2.81225"
                           yFract="0.62701778"
                           z3="5.51838"
                           zFract="0.24874736"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6233"
                           xFract="0.63856979"
                           y3="0.55752"
                           yFract="0.12430437"
                           z3="5.54537"
                           zFract="0.25007573"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90715"
                           xFract="0.63648658"
                           y3="2.81111"
                           yFract="0.62676361"
                           z3="5.6769"
                           zFract="0.24880901"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23497"
                           xFract="0.29977845"
                           y3="1.19128"
                           yFract="0.26560716"
                           z3="7.53752"
                           zFract="0.34695238"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47385"
                           xFract="0.28768182"
                           y3="3.45675"
                           yFract="0.77071516"
                           z3="7.73278"
                           zFract="0.34880042"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73158"
                           xFract="0.78230801"
                           y3="1.19252"
                           yFract="0.26588363"
                           z3="7.6892"
                           zFract="0.34689796"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06182"
                           xFract="0.78329927"
                           y3="3.49918"
                           yFract="0.78017534"
                           z3="7.8643"
                           zFract="0.34746305"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33693"
                           xFract="0.27525391"
                           y3="3.33031"
                           yFract="0.74252417"
                           z3="9.94331"
                           zFract="0.45363226"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9641"
                           xFract="0.945252"
                           y3="1.87086"
                           yFract="0.41712596"
                           z3="9.47582"
                           zFract="0.42644701"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16499"
                           xFract="0.69811463"
                           y3="4.44577"
                           yFract="0.99122654"
                           z3="12.28567"
                           zFract="0.55405023"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45719"
                           xFract="0.58516581"
                           y3="4.23067"
                           yFract="0.94326796"
                           z3="12.27414"
                           zFract="0.5559082"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.113">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04002"
                           xFract="0.13900452"
                           y3="0.5588"
                           yFract="0.12458975"
                           z3="5.35838"
                           zFract="0.24871117"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33757"
                           xFract="0.13941999"
                           y3="2.81374"
                           yFract="0.62734999"
                           z3="5.51888"
                           zFract="0.24876859"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62469"
                           xFract="0.63880297"
                           y3="0.55784"
                           yFract="0.12437571"
                           z3="5.54599"
                           zFract="0.25010042"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90757"
                           xFract="0.63640008"
                           y3="2.81262"
                           yFract="0.62710028"
                           z3="5.67719"
                           zFract="0.24881895"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23593"
                           xFract="0.29988963"
                           y3="1.19195"
                           yFract="0.26575655"
                           z3="7.53768"
                           zFract="0.34695603"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47512"
                           xFract="0.28780851"
                           y3="3.45782"
                           yFract="0.77095373"
                           z3="7.73188"
                           zFract="0.34875253"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73284"
                           xFract="0.78244832"
                           y3="1.19345"
                           yFract="0.26609099"
                           z3="7.68902"
                           zFract="0.34688428"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0625"
                           xFract="0.78340852"
                           y3="3.49938"
                           yFract="0.78021993"
                           z3="7.86525"
                           zFract="0.34750555"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33704"
                           xFract="0.275183"
                           y3="3.33114"
                           yFract="0.74270923"
                           z3="9.94333"
                           zFract="0.4536315"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96431"
                           xFract="0.94526816"
                           y3="1.87108"
                           yFract="0.41717501"
                           z3="9.47559"
                           zFract="0.42643519"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1642"
                           xFract="0.69792859"
                           y3="4.44607"
                           yFract="0.99129343"
                           z3="12.28626"
                           zFract="0.55407983"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45735"
                           xFract="0.58505125"
                           y3="4.23198"
                           yFract="0.94356004"
                           z3="12.27456"
                           zFract="0.55592535"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.114">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04213"
                           xFract="0.13915367"
                           y3="0.56113"
                           yFract="0.12510925"
                           z3="5.35658"
                           zFract="0.24861633"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33747"
                           xFract="0.1390708"
                           y3="2.81671"
                           yFract="0.62801218"
                           z3="5.51988"
                           zFract="0.24881107"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62748"
                           xFract="0.6392735"
                           y3="0.55846"
                           yFract="0.12451395"
                           z3="5.54722"
                           zFract="0.25014932"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9084"
                           xFract="0.63622291"
                           y3="2.81566"
                           yFract="0.62777808"
                           z3="5.67779"
                           zFract="0.24883976"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23785"
                           xFract="0.300112"
                           y3="1.19329"
                           yFract="0.26605531"
                           z3="7.53801"
                           zFract="0.34696381"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47767"
                           xFract="0.28806383"
                           y3="3.45996"
                           yFract="0.77143086"
                           z3="7.73008"
                           zFract="0.34865673"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73536"
                           xFract="0.78272893"
                           y3="1.19531"
                           yFract="0.26650569"
                           z3="7.68866"
                           zFract="0.34685693"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06387"
                           xFract="0.78362896"
                           y3="3.49978"
                           yFract="0.78030911"
                           z3="7.86714"
                           zFract="0.34759004"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33725"
                           xFract="0.27503812"
                           y3="3.33281"
                           yFract="0.74308157"
                           z3="9.94336"
                           zFract="0.45362952"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96473"
                           xFract="0.94530271"
                           y3="1.8715"
                           yFract="0.41726866"
                           z3="9.47512"
                           zFract="0.42641112"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16262"
                           xFract="0.69755649"
                           y3="4.44667"
                           yFract="0.99142721"
                           z3="12.28744"
                           zFract="0.55413902"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45768"
                           xFract="0.58482295"
                           y3="4.23461"
                           yFract="0.94414642"
                           z3="12.27539"
                           zFract="0.55595914"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.115">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04251"
                           xFract="0.13918493"
                           y3="0.56151"
                           yFract="0.12519397"
                           z3="5.35651"
                           zFract="0.24861129"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33756"
                           xFract="0.13905822"
                           y3="2.81698"
                           yFract="0.62807238"
                           z3="5.52001"
                           zFract="0.24881649"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62774"
                           xFract="0.63927601"
                           y3="0.55889"
                           yFract="0.12460982"
                           z3="5.54728"
                           zFract="0.25015068"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90855"
                           xFract="0.63620971"
                           y3="2.81604"
                           yFract="0.6278628"
                           z3="5.6778"
                           zFract="0.24883917"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23816"
                           xFract="0.30015305"
                           y3="1.19346"
                           yFract="0.26609321"
                           z3="7.53802"
                           zFract="0.34696311"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47795"
                           xFract="0.28807687"
                           y3="3.46033"
                           yFract="0.77151336"
                           z3="7.73034"
                           zFract="0.34866757"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73567"
                           xFract="0.78278109"
                           y3="1.19538"
                           yFract="0.2665213"
                           z3="7.68862"
                           zFract="0.34685403"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06419"
                           xFract="0.78366194"
                           y3="3.50004"
                           yFract="0.78036708"
                           z3="7.86752"
                           zFract="0.3476066"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33733"
                           xFract="0.27501583"
                           y3="3.33315"
                           yFract="0.74315737"
                           z3="9.94309"
                           zFract="0.45361599"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96483"
                           xFract="0.94531649"
                           y3="1.87155"
                           yFract="0.41727981"
                           z3="9.47524"
                           zFract="0.4264164"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16254"
                           xFract="0.69752325"
                           y3="4.44683"
                           yFract="0.99146288"
                           z3="12.28759"
                           zFract="0.55414606"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45754"
                           xFract="0.58475146"
                           y3="4.23501"
                           yFract="0.94423561"
                           z3="12.27546"
                           zFract="0.55596218"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.116">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04365"
                           xFract="0.13927761"
                           y3="0.56266"
                           yFract="0.12545038"
                           z3="5.35628"
                           zFract="0.24859524"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33782"
                           xFract="0.13901852"
                           y3="2.81779"
                           yFract="0.62825298"
                           z3="5.5204"
                           zFract="0.24883277"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62853"
                           xFract="0.63928658"
                           y3="0.56017"
                           yFract="0.12489521"
                           z3="5.54746"
                           zFract="0.25015475"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90898"
                           xFract="0.63616623"
                           y3="2.81718"
                           yFract="0.62811697"
                           z3="5.67783"
                           zFract="0.24883744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23908"
                           xFract="0.30027761"
                           y3="1.19394"
                           yFract="0.26620024"
                           z3="7.53806"
                           zFract="0.34696154"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4788"
                           xFract="0.28811681"
                           y3="3.46145"
                           yFract="0.77176307"
                           z3="7.73111"
                           zFract="0.34869955"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7366"
                           xFract="0.78293867"
                           y3="1.19558"
                           yFract="0.26656589"
                           z3="7.68852"
                           zFract="0.3468463"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06515"
                           xFract="0.7837598"
                           y3="3.50083"
                           yFract="0.78054322"
                           z3="7.86867"
                           zFract="0.34765673"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33754"
                           xFract="0.27494425"
                           y3="3.33416"
                           yFract="0.74338256"
                           z3="9.94225"
                           zFract="0.45357409"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96513"
                           xFract="0.94536005"
                           y3="1.87168"
                           yFract="0.41730879"
                           z3="9.47562"
                           zFract="0.42643324"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16231"
                           xFract="0.69742437"
                           y3="4.44732"
                           yFract="0.99157213"
                           z3="12.28804"
                           zFract="0.55416712"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45714"
                           xFract="0.58454308"
                           y3="4.23619"
                           yFract="0.9444987"
                           z3="12.2757"
                           zFract="0.55597268"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a9 a13" order="S"/>
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                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.117">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04592"
                           xFract="0.13946102"
                           y3="0.56496"
                           yFract="0.12596318"
                           z3="5.35582"
                           zFract="0.24856316"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33835"
                           xFract="0.13893884"
                           y3="2.81943"
                           yFract="0.62861863"
                           z3="5.52118"
                           zFract="0.24886528"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63009"
                           xFract="0.63930164"
                           y3="0.56275"
                           yFract="0.12547044"
                           z3="5.54782"
                           zFract="0.25016292"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90986"
                           xFract="0.63608202"
                           y3="2.81947"
                           yFract="0.62862755"
                           z3="5.67789"
                           zFract="0.2488339"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24092"
                           xFract="0.30052449"
                           y3="1.19492"
                           yFract="0.26641874"
                           z3="7.53813"
                           zFract="0.34695789"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4805"
                           xFract="0.28819669"
                           y3="3.46369"
                           yFract="0.7722625"
                           z3="7.73267"
                           zFract="0.34876445"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73847"
                           xFract="0.78325466"
                           y3="1.19599"
                           yFract="0.2666573"
                           z3="7.68832"
                           zFract="0.34683079"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06706"
                           xFract="0.78395469"
                           y3="3.5024"
                           yFract="0.78089326"
                           z3="7.87095"
                           zFract="0.3477561"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33798"
                           xFract="0.27480497"
                           y3="3.33618"
                           yFract="0.74383294"
                           z3="9.94058"
                           zFract="0.45349071"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96575"
                           xFract="0.94544993"
                           y3="1.87195"
                           yFract="0.41736899"
                           z3="9.47636"
                           zFract="0.42646589"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16185"
                           xFract="0.6972277"
                           y3="4.44829"
                           yFract="0.9917884"
                           z3="12.28894"
                           zFract="0.55420926"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45635"
                           xFract="0.58412713"
                           y3="4.23856"
                           yFract="0.94502711"
                           z3="12.27618"
                           zFract="0.55599363"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.118">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05046"
                           xFract="0.13982785"
                           y3="0.56956"
                           yFract="0.1269888"
                           z3="5.35491"
                           zFract="0.24849947"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33941"
                           xFract="0.1387806"
                           y3="2.8227"
                           yFract="0.62934771"
                           z3="5.52273"
                           zFract="0.24892984"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63322"
                           xFract="0.6393359"
                           y3="0.56789"
                           yFract="0.12661646"
                           z3="5.54854"
                           zFract="0.25017925"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91161"
                           xFract="0.6359128"
                           y3="2.82404"
                           yFract="0.62964648"
                           z3="5.67802"
                           zFract="0.24882735"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24459"
                           xFract="0.30101744"
                           y3="1.19687"
                           yFract="0.26685351"
                           z3="7.53829"
                           zFract="0.34695159"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48389"
                           xFract="0.2883534"
                           y3="3.46818"
                           yFract="0.77326359"
                           z3="7.73579"
                           zFract="0.34889428"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74221"
                           xFract="0.78388553"
                           y3="1.19682"
                           yFract="0.26684236"
                           z3="7.68791"
                           zFract="0.34679928"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07089"
                           xFract="0.7843453"
                           y3="3.50555"
                           yFract="0.78159559"
                           z3="7.87552"
                           zFract="0.34795526"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33884"
                           xFract="0.27452143"
                           y3="3.34023"
                           yFract="0.74473593"
                           z3="9.93724"
                           zFract="0.45332398"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96697"
                           xFract="0.94562471"
                           y3="1.8725"
                           yFract="0.41749162"
                           z3="9.47785"
                           zFract="0.4265317"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16094"
                           xFract="0.6968352"
                           y3="4.45024"
                           yFract="0.99222317"
                           z3="12.29075"
                           zFract="0.55429397"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45475"
                           xFract="0.58329248"
                           y3="4.24329"
                           yFract="0.94608171"
                           z3="12.27712"
                           zFract="0.55603467"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.119">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05159"
                           xFract="0.1398886"
                           y3="0.57098"
                           yFract="0.1273054"
                           z3="5.35547"
                           zFract="0.24852024"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34044"
                           xFract="0.1388409"
                           y3="2.82395"
                           yFract="0.62962641"
                           z3="5.52329"
                           zFract="0.24895119"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63406"
                           xFract="0.63926728"
                           y3="0.56997"
                           yFract="0.12708021"
                           z3="5.54837"
                           zFract="0.25016534"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91261"
                           xFract="0.6359462"
                           y3="2.82548"
                           yFract="0.62996754"
                           z3="5.67844"
                           zFract="0.24884186"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24582"
                           xFract="0.30109197"
                           y3="1.19834"
                           yFract="0.26718126"
                           z3="7.53859"
                           zFract="0.34695973"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48543"
                           xFract="0.28850119"
                           y3="3.46953"
                           yFract="0.77356459"
                           z3="7.73556"
                           zFract="0.34887674"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74367"
                           xFract="0.78407894"
                           y3="1.19762"
                           yFract="0.26702073"
                           z3="7.68769"
                           zFract="0.34678336"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07254"
                           xFract="0.7844877"
                           y3="3.50714"
                           yFract="0.78195009"
                           z3="7.87693"
                           zFract="0.34801433"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33914"
                           xFract="0.27442394"
                           y3="3.34163"
                           yFract="0.74504807"
                           z3="9.93796"
                           zFract="0.45335472"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96762"
                           xFract="0.94567596"
                           y3="1.87317"
                           yFract="0.417641"
                           z3="9.4788"
                           zFract="0.4265735"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16139"
                           xFract="0.6967967"
                           y3="4.45137"
                           yFract="0.99247512"
                           z3="12.2914"
                           zFract="0.55432143"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45324"
                           xFract="0.58279176"
                           y3="4.24517"
                           yFract="0.94650087"
                           z3="12.27734"
                           zFract="0.55604626"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.120">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05267"
                           xFract="0.13994857"
                           y3="0.57232"
                           yFract="0.12760417"
                           z3="5.35601"
                           zFract="0.24854035"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34141"
                           xFract="0.13889627"
                           y3="2.82514"
                           yFract="0.62989173"
                           z3="5.52383"
                           zFract="0.24897186"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63486"
                           xFract="0.63920204"
                           y3="0.57195"
                           yFract="0.12752167"
                           z3="5.54821"
                           zFract="0.25015218"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91355"
                           xFract="0.63597466"
                           y3="2.82686"
                           yFract="0.63027522"
                           z3="5.67885"
                           zFract="0.24885618"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24698"
                           xFract="0.30116186"
                           y3="1.19973"
                           yFract="0.26749117"
                           z3="7.53889"
                           zFract="0.34696821"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48688"
                           xFract="0.28863936"
                           y3="3.47081"
                           yFract="0.77384998"
                           z3="7.73535"
                           zFract="0.34886051"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74506"
                           xFract="0.78426215"
                           y3="1.19839"
                           yFract="0.26719241"
                           z3="7.68748"
                           zFract="0.34676816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0741"
                           xFract="0.78462159"
                           y3="3.50865"
                           yFract="0.78228676"
                           z3="7.87826"
                           zFract="0.34807001"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33942"
                           xFract="0.27433036"
                           y3="3.34296"
                           yFract="0.74534461"
                           z3="9.93865"
                           zFract="0.45338423"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96823"
                           xFract="0.9457217"
                           y3="1.87382"
                           yFract="0.41778592"
                           z3="9.4797"
                           zFract="0.42661309"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16182"
                           xFract="0.696761"
                           y3="4.45244"
                           yFract="0.99271368"
                           z3="12.29201"
                           zFract="0.55434717"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45181"
                           xFract="0.5823176"
                           y3="4.24695"
                           yFract="0.94689774"
                           z3="12.27754"
                           zFract="0.55605684"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.121">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05308"
                           xFract="0.13996231"
                           y3="0.57291"
                           yFract="0.12773571"
                           z3="5.35638"
                           zFract="0.24855563"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34197"
                           xFract="0.13893567"
                           y3="2.82576"
                           yFract="0.63002997"
                           z3="5.52407"
                           zFract="0.24898052"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6352"
                           xFract="0.63916782"
                           y3="0.57285"
                           yFract="0.12772234"
                           z3="5.54809"
                           zFract="0.25014404"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91409"
                           xFract="0.63601131"
                           y3="2.82747"
                           yFract="0.63041123"
                           z3="5.6791"
                           zFract="0.24886539"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24751"
                           xFract="0.30117214"
                           y3="1.20056"
                           yFract="0.26767623"
                           z3="7.53911"
                           zFract="0.34697566"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48765"
                           xFract="0.28872603"
                           y3="3.47137"
                           yFract="0.77397483"
                           z3="7.73513"
                           zFract="0.34884698"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74576"
                           xFract="0.78434084"
                           y3="1.1989"
                           yFract="0.26730611"
                           z3="7.68742"
                           zFract="0.34676246"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07487"
                           xFract="0.78468382"
                           y3="3.50943"
                           yFract="0.78246067"
                           z3="7.87886"
                           zFract="0.34809478"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.33956"
                           xFract="0.27428746"
                           y3="3.34359"
                           yFract="0.74548507"
                           z3="9.93921"
                           zFract="0.45340918"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96856"
                           xFract="0.94573774"
                           y3="1.87425"
                           yFract="0.4178818"
                           z3="9.48012"
                           zFract="0.42663122"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16142"
                           xFract="0.69664257"
                           y3="4.45281"
                           yFract="0.99279618"
                           z3="12.2923"
                           zFract="0.55436138"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4517"
                           xFract="0.58217306"
                           y3="4.24806"
                           yFract="0.94714523"
                           z3="12.27763"
                           zFract="0.55605955"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.122">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05431"
                           xFract="0.14000464"
                           y3="0.57467"
                           yFract="0.12812812"
                           z3="5.35749"
                           zFract="0.24860147"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34365"
                           xFract="0.13905722"
                           y3="2.82759"
                           yFract="0.63043798"
                           z3="5.52478"
                           zFract="0.2490061"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6362"
                           xFract="0.63906128"
                           y3="0.57555"
                           yFract="0.12832433"
                           z3="5.54774"
                           zFract="0.25012014"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91571"
                           xFract="0.63611904"
                           y3="2.82932"
                           yFract="0.6308237"
                           z3="5.67985"
                           zFract="0.24889298"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2491"
                           xFract="0.30120521"
                           y3="1.20303"
                           yFract="0.26822694"
                           z3="7.53978"
                           zFract="0.34699854"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48995"
                           xFract="0.28898632"
                           y3="3.47303"
                           yFract="0.77434495"
                           z3="7.73449"
                           zFract="0.3488074"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74787"
                           xFract="0.78457773"
                           y3="1.20044"
                           yFract="0.26764947"
                           z3="7.68722"
                           zFract="0.34674437"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07717"
                           xFract="0.7848686"
                           y3="3.51177"
                           yFract="0.7829824"
                           z3="7.88064"
                           zFract="0.34816816"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3400"
                           xFract="0.2741604"
                           y3="3.3455"
                           yFract="0.74591092"
                           z3="9.94089"
                           zFract="0.45348393"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.96954"
                           xFract="0.94578171"
                           y3="1.87556"
                           yFract="0.41817387"
                           z3="9.48139"
                           zFract="0.42668608"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16022"
                           xFract="0.69628508"
                           y3="4.45394"
                           yFract="0.99304812"
                           z3="12.29315"
                           zFract="0.55440303"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45139"
                           xFract="0.58174218"
                           y3="4.2514"
                           yFract="0.94788991"
                           z3="12.2779"
                           zFract="0.5560676"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.123">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05676"
                           xFract="0.14008624"
                           y3="0.5782"
                           yFract="0.12891517"
                           z3="5.35972"
                           zFract="0.24869365"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3470"
                           xFract="0.13929727"
                           y3="2.83126"
                           yFract="0.63125624"
                           z3="5.5262"
                           zFract="0.24905725"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63822"
                           xFract="0.63885096"
                           y3="0.58096"
                           yFract="0.12953054"
                           z3="5.54704"
                           zFract="0.25007227"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91895"
                           xFract="0.63633671"
                           y3="2.8330"
                           yFract="0.63164419"
                           z3="5.68135"
                           zFract="0.24894821"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25229"
                           xFract="0.30127328"
                           y3="1.20797"
                           yFract="0.26932836"
                           z3="7.54113"
                           zFract="0.34704474"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49455"
                           xFract="0.2895058"
                           y3="3.47636"
                           yFract="0.7750874"
                           z3="7.73319"
                           zFract="0.34872727"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75207"
                           xFract="0.78504875"
                           y3="1.20351"
                           yFract="0.26833396"
                           z3="7.68683"
                           zFract="0.34670874"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08178"
                           xFract="0.78523896"
                           y3="3.51646"
                           yFract="0.78402808"
                           z3="7.88421"
                           zFract="0.34831535"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34088"
                           xFract="0.27390738"
                           y3="3.34931"
                           yFract="0.7467604"
                           z3="9.94424"
                           zFract="0.45363298"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9715"
                           xFract="0.94586966"
                           y3="1.87818"
                           yFract="0.41875803"
                           z3="9.48392"
                           zFract="0.42679534"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15781"
                           xFract="0.69556815"
                           y3="4.4562"
                           yFract="0.99355201"
                           z3="12.29485"
                           zFract="0.55448636"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45076"
                           xFract="0.58087849"
                           y3="4.25808"
                           yFract="0.94937928"
                           z3="12.27845"
                           zFract="0.55608419"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.124">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05575"
                           xFract="0.14005313"
                           y3="0.57674"
                           yFract="0.12858965"
                           z3="5.3588"
                           zFract="0.24865563"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34562"
                           xFract="0.13919929"
                           y3="2.82974"
                           yFract="0.63091734"
                           z3="5.52561"
                           zFract="0.24903596"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63739"
                           xFract="0.63893816"
                           y3="0.57873"
                           yFract="0.12903334"
                           z3="5.54733"
                           zFract="0.25009206"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91761"
                           xFract="0.63624647"
                           y3="2.83148"
                           yFract="0.63130529"
                           z3="5.68073"
                           zFract="0.24892539"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25097"
                           xFract="0.30124465"
                           y3="1.20593"
                           yFract="0.26887352"
                           z3="7.54057"
                           zFract="0.34702555"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49265"
                           xFract="0.28929174"
                           y3="3.47498"
                           yFract="0.77477972"
                           z3="7.73373"
                           zFract="0.34876052"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75034"
                           xFract="0.78485534"
                           y3="1.20224"
                           yFract="0.2680508"
                           z3="7.68699"
                           zFract="0.34672339"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07988"
                           xFract="0.78508599"
                           y3="3.51453"
                           yFract="0.78359776"
                           z3="7.88274"
                           zFract="0.34825474"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34052"
                           xFract="0.27401215"
                           y3="3.34774"
                           yFract="0.74641035"
                           z3="9.94286"
                           zFract="0.45357157"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97069"
                           xFract="0.94583301"
                           y3="1.8771"
                           yFract="0.41851723"
                           z3="9.48287"
                           zFract="0.42674997"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15881"
                           xFract="0.69586477"
                           y3="4.45527"
                           yFract="0.99334466"
                           z3="12.29415"
                           zFract="0.55445202"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45102"
                           xFract="0.58123528"
                           y3="4.25532"
                           yFract="0.94876391"
                           z3="12.27822"
                           zFract="0.55607721"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.125">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05611"
                           xFract="0.14004499"
                           y3="0.57744"
                           yFract="0.12874572"
                           z3="5.35933"
                           zFract="0.24867841"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34646"
                           xFract="0.13924063"
                           y3="2.83083"
                           yFract="0.63116037"
                           z3="5.5258"
                           zFract="0.24904067"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63782"
                           xFract="0.63891245"
                           y3="0.57971"
                           yFract="0.12925184"
                           z3="5.54727"
                           zFract="0.25008636"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91871"
                           xFract="0.63636584"
                           y3="2.83232"
                           yFract="0.63149258"
                           z3="5.68112"
                           zFract="0.2489392"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25171"
                           xFract="0.3012189"
                           y3="1.20745"
                           yFract="0.26921242"
                           z3="7.54119"
                           zFract="0.34705011"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49394"
                           xFract="0.2894645"
                           y3="3.47567"
                           yFract="0.77493356"
                           z3="7.7340"
                           zFract="0.34876837"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75141"
                           xFract="0.7849267"
                           y3="1.20346"
                           yFract="0.26832281"
                           z3="7.68715"
                           zFract="0.34672581"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0810"
                           xFract="0.78517035"
                           y3="3.51572"
                           yFract="0.78386309"
                           z3="7.88344"
                           zFract="0.34828253"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34084"
                           xFract="0.27397628"
                           y3="3.34862"
                           yFract="0.74660656"
                           z3="9.94346"
                           zFract="0.45359747"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97125"
                           xFract="0.9458291"
                           y3="1.87811"
                           yFract="0.41874242"
                           z3="9.48316"
                           zFract="0.42676035"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15875"
                           xFract="0.69576321"
                           y3="4.45608"
                           yFract="0.99352526"
                           z3="12.29459"
                           zFract="0.55447159"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.45026"
                           xFract="0.58089955"
                           y3="4.25702"
                           yFract="0.94914294"
                           z3="12.27831"
                           zFract="0.5560808"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.126">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05718"
                           xFract="0.14001973"
                           y3="0.57953"
                           yFract="0.1292117"
                           z3="5.36091"
                           zFract="0.24874633"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3490"
                           xFract="0.13936741"
                           y3="2.83411"
                           yFract="0.63189168"
                           z3="5.52634"
                           zFract="0.24905332"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63913"
                           xFract="0.63884141"
                           y3="0.58263"
                           yFract="0.12990288"
                           z3="5.54709"
                           zFract="0.25006921"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9220"
                           xFract="0.63672201"
                           y3="2.83484"
                           yFract="0.63205444"
                           z3="5.68229"
                           zFract="0.24898066"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25392"
                           xFract="0.30114083"
                           y3="1.2120"
                           yFract="0.27022688"
                           z3="7.54303"
                           zFract="0.34712289"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49778"
                           xFract="0.28997921"
                           y3="3.47772"
                           yFract="0.77539062"
                           z3="7.7348"
                           zFract="0.34879159"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75464"
                           xFract="0.78514578"
                           y3="1.20711"
                           yFract="0.26913661"
                           z3="7.68764"
                           zFract="0.3467335"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08434"
                           xFract="0.78541958"
                           y3="3.51929"
                           yFract="0.78465905"
                           z3="7.88555"
                           zFract="0.34836641"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34182"
                           xFract="0.27387365"
                           y3="3.35125"
                           yFract="0.74719294"
                           z3="9.94527"
                           zFract="0.45367559"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97293"
                           xFract="0.94581848"
                           y3="1.88113"
                           yFract="0.41941576"
                           z3="9.48403"
                           zFract="0.42679147"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15858"
                           xFract="0.69546157"
                           y3="4.4585"
                           yFract="0.99406482"
                           z3="12.29592"
                           zFract="0.55453075"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44799"
                           xFract="0.57989649"
                           y3="4.2621"
                           yFract="0.95027558"
                           z3="12.27856"
                           zFract="0.55609066"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.127">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05932"
                           xFract="0.1399681"
                           y3="0.58372"
                           yFract="0.1301459"
                           z3="5.36407"
                           zFract="0.24888215"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35408"
                           xFract="0.13962317"
                           y3="2.84065"
                           yFract="0.63334983"
                           z3="5.52744"
                           zFract="0.24907961"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64175"
                           xFract="0.63869711"
                           y3="0.58849"
                           yFract="0.13120942"
                           z3="5.54674"
                           zFract="0.25003536"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92857"
                           xFract="0.63743132"
                           y3="2.83989"
                           yFract="0.63318038"
                           z3="5.68462"
                           zFract="0.24906313"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25834"
                           xFract="0.30098356"
                           y3="1.22111"
                           yFract="0.27225804"
                           z3="7.54672"
                           zFract="0.3472689"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50546"
                           xFract="0.29100751"
                           y3="3.48183"
                           yFract="0.77630699"
                           z3="7.73641"
                           zFract="0.34883848"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7611"
                           xFract="0.78558504"
                           y3="1.2144"
                           yFract="0.27076199"
                           z3="7.68862"
                           zFract="0.34674889"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09104"
                           xFract="0.7859219"
                           y3="3.52643"
                           yFract="0.78625098"
                           z3="7.88977"
                           zFract="0.34853413"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34376"
                           xFract="0.27366452"
                           y3="3.35651"
                           yFract="0.74836571"
                           z3="9.94888"
                           zFract="0.45383142"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9763"
                           xFract="0.94579919"
                           y3="1.88717"
                           yFract="0.42076243"
                           z3="9.48576"
                           zFract="0.42685323"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15824"
                           xFract="0.69485941"
                           y3="4.46333"
                           yFract="0.99514171"
                           z3="12.29858"
                           zFract="0.55464908"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44345"
                           xFract="0.57789039"
                           y3="4.27226"
                           yFract="0.95254085"
                           z3="12.27907"
                           zFract="0.55611084"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.128">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05805"
                           xFract="0.13999912"
                           y3="0.58123"
                           yFract="0.12959074"
                           z3="5.36219"
                           zFract="0.24880133"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35106"
                           xFract="0.13947135"
                           y3="2.83676"
                           yFract="0.63248252"
                           z3="5.52679"
                           zFract="0.24906417"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64019"
                           xFract="0.63878201"
                           y3="0.58501"
                           yFract="0.13043352"
                           z3="5.54695"
                           zFract="0.25005558"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92466"
                           xFract="0.63700859"
                           y3="2.83689"
                           yFract="0.6325115"
                           z3="5.68323"
                           zFract="0.24901388"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25571"
                           xFract="0.30107707"
                           y3="1.21569"
                           yFract="0.2710496"
                           z3="7.54452"
                           zFract="0.34718181"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50089"
                           xFract="0.2903961"
                           y3="3.47938"
                           yFract="0.77576074"
                           z3="7.73546"
                           zFract="0.34881096"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75726"
                           xFract="0.78532467"
                           y3="1.21006"
                           yFract="0.26979434"
                           z3="7.68804"
                           zFract="0.34673987"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08706"
                           xFract="0.78562446"
                           y3="3.52218"
                           yFract="0.7853034"
                           z3="7.88726"
                           zFract="0.34843436"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3426"
                           xFract="0.27378788"
                           y3="3.35338"
                           yFract="0.74766784"
                           z3="9.94673"
                           zFract="0.45373862"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9743"
                           xFract="0.94581124"
                           y3="1.88358"
                           yFract="0.41996201"
                           z3="9.48473"
                           zFract="0.42681643"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15844"
                           xFract="0.69521682"
                           y3="4.46046"
                           yFract="0.99450182"
                           z3="12.2970"
                           zFract="0.5545788"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44615"
                           xFract="0.5790843"
                           y3="4.26621"
                           yFract="0.95119194"
                           z3="12.27877"
                           zFract="0.556099"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.129">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05842"
                           xFract="0.13998735"
                           y3="0.58198"
                           yFract="0.12975796"
                           z3="5.36265"
                           zFract="0.2488207"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35201"
                           xFract="0.13950952"
                           y3="2.83807"
                           yFract="0.6327746"
                           z3="5.5269"
                           zFract="0.24906443"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64064"
                           xFract="0.63877017"
                           y3="0.5859"
                           yFract="0.13063196"
                           z3="5.54717"
                           zFract="0.25006317"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92606"
                           xFract="0.6371693"
                           y3="2.83788"
                           yFract="0.63273223"
                           z3="5.68362"
                           zFract="0.24902658"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25672"
                           xFract="0.30107797"
                           y3="1.21744"
                           yFract="0.27143978"
                           z3="7.54532"
                           zFract="0.3472137"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50242"
                           xFract="0.29058416"
                           y3="3.48035"
                           yFract="0.77597701"
                           z3="7.73637"
                           zFract="0.34884783"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75844"
                           xFract="0.78537065"
                           y3="1.2117"
                           yFract="0.27016"
                           z3="7.68835"
                           zFract="0.34674835"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08837"
                           xFract="0.78570113"
                           y3="3.52377"
                           yFract="0.78565791"
                           z3="7.88781"
                           zFract="0.34845386"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34318"
                           xFract="0.27379117"
                           y3="3.35436"
                           yFract="0.74788634"
                           z3="9.94719"
                           zFract="0.453757"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97496"
                           xFract="0.94578113"
                           y3="1.8850"
                           yFract="0.42027861"
                           z3="9.48496"
                           zFract="0.426823"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15767"
                           xFract="0.69497467"
                           y3="4.4613"
                           yFract="0.99468911"
                           z3="12.29752"
                           zFract="0.55460414"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44592"
                           xFract="0.57877662"
                           y3="4.26858"
                           yFract="0.95172036"
                           z3="12.27885"
                           zFract="0.55609948"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.130">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05933"
                           xFract="0.13996115"
                           y3="0.5838"
                           yFract="0.13016374"
                           z3="5.36377"
                           zFract="0.24886784"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35433"
                           xFract="0.13960375"
                           y3="2.84126"
                           yFract="0.63348584"
                           z3="5.52717"
                           zFract="0.24906514"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64172"
                           xFract="0.63873685"
                           y3="0.58808"
                           yFract="0.13111801"
                           z3="5.54769"
                           zFract="0.25008093"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92944"
                           xFract="0.6375562"
                           y3="2.84028"
                           yFract="0.63326734"
                           z3="5.68457"
                           zFract="0.24905761"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25918"
                           xFract="0.30108154"
                           y3="1.22169"
                           yFract="0.27238736"
                           z3="7.54726"
                           zFract="0.34729097"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50614"
                           xFract="0.29104457"
                           y3="3.48268"
                           yFract="0.7764965"
                           z3="7.73859"
                           zFract="0.34893788"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7613"
                           xFract="0.78548155"
                           y3="1.21568"
                           yFract="0.27104737"
                           z3="7.68909"
                           zFract="0.34676834"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09154"
                           xFract="0.7858864"
                           y3="3.52762"
                           yFract="0.7865163"
                           z3="7.88916"
                           zFract="0.34850194"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34457"
                           xFract="0.27379446"
                           y3="3.35675"
                           yFract="0.74841922"
                           z3="9.94829"
                           zFract="0.45380086"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97656"
                           xFract="0.94570729"
                           y3="1.88845"
                           yFract="0.42104782"
                           z3="9.4855"
                           zFract="0.42683808"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15578"
                           xFract="0.6943816"
                           y3="4.46335"
                           yFract="0.99514617"
                           z3="12.29878"
                           zFract="0.55466558"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44536"
                           xFract="0.57803197"
                           y3="4.27431"
                           yFract="0.95299791"
                           z3="12.27907"
                           zFract="0.5561019"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.131">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05979"
                           xFract="0.13997567"
                           y3="0.58447"
                           yFract="0.13031312"
                           z3="5.36397"
                           zFract="0.24887482"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35522"
                           xFract="0.13964921"
                           y3="2.8424"
                           yFract="0.63374001"
                           z3="5.52722"
                           zFract="0.24906302"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64207"
                           xFract="0.63873565"
                           y3="0.5887"
                           yFract="0.13125624"
                           z3="5.54841"
                           zFract="0.25011283"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93069"
                           xFract="0.63769124"
                           y3="2.84124"
                           yFract="0.63348138"
                           z3="5.6848"
                           zFract="0.24906324"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26044"
                           xFract="0.30115966"
                           y3="1.22318"
                           yFract="0.27271957"
                           z3="7.54794"
                           zFract="0.34731691"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50764"
                           xFract="0.29118352"
                           y3="3.48404"
                           yFract="0.77679973"
                           z3="7.74013"
                           zFract="0.34900389"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76218"
                           xFract="0.78546176"
                           y3="1.21739"
                           yFract="0.27142864"
                           z3="7.68941"
                           zFract="0.34677803"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09281"
                           xFract="0.78592535"
                           y3="3.52948"
                           yFract="0.78693101"
                           z3="7.88918"
                           zFract="0.34849611"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34541"
                           xFract="0.2738469"
                           y3="3.35774"
                           yFract="0.74863995"
                           z3="9.94847"
                           zFract="0.45380527"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97712"
                           xFract="0.94563564"
                           y3="1.89007"
                           yFract="0.42140901"
                           z3="9.48579"
                           zFract="0.42684744"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15576"
                           xFract="0.69425112"
                           y3="4.46449"
                           yFract="0.99540035"
                           z3="12.29933"
                           zFract="0.55468966"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44435"
                           xFract="0.5775746"
                           y3="4.27667"
                           yFract="0.9535241"
                           z3="12.2791"
                           zFract="0.55610229"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.132">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06115"
                           xFract="0.14001647"
                           y3="0.58647"
                           yFract="0.13075904"
                           z3="5.36456"
                           zFract="0.24889538"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35788"
                           xFract="0.13978474"
                           y3="2.84581"
                           yFract="0.6345003"
                           z3="5.52736"
                           zFract="0.24905625"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6431"
                           xFract="0.63872932"
                           y3="0.59055"
                           yFract="0.13166872"
                           z3="5.55055"
                           zFract="0.25020767"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93442"
                           xFract="0.63809472"
                           y3="2.8441"
                           yFract="0.63411904"
                           z3="5.68548"
                           zFract="0.24907976"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26423"
                           xFract="0.3013937"
                           y3="1.22767"
                           yFract="0.27372066"
                           z3="7.54998"
                           zFract="0.34739466"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51215"
                           xFract="0.2916023"
                           y3="3.48812"
                           yFract="0.7777094"
                           z3="7.74477"
                           zFract="0.34920284"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7648"
                           xFract="0.78539631"
                           y3="1.22254"
                           yFract="0.27257688"
                           z3="7.69037"
                           zFract="0.34680713"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09661"
                           xFract="0.78604027"
                           y3="3.53506"
                           yFract="0.78817512"
                           z3="7.88924"
                           zFract="0.34847865"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34792"
                           xFract="0.27400342"
                           y3="3.3607"
                           yFract="0.74929991"
                           z3="9.94898"
                           zFract="0.45381713"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97883"
                           xFract="0.94542869"
                           y3="1.89491"
                           yFract="0.42248814"
                           z3="9.48665"
                           zFract="0.42687497"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1557"
                           xFract="0.69385858"
                           y3="4.46792"
                           yFract="0.9961651"
                           z3="12.30097"
                           zFract="0.55476143"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.44132"
                           xFract="0.57620582"
                           y3="4.28372"
                           yFract="0.95509596"
                           z3="12.27917"
                           zFract="0.55610256"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.133">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06208"
                           xFract="0.14009076"
                           y3="0.58742"
                           yFract="0.13097085"
                           z3="5.36466"
                           zFract="0.24889582"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35925"
                           xFract="0.13991188"
                           y3="2.84705"
                           yFract="0.63477677"
                           z3="5.52756"
                           zFract="0.24905966"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64355"
                           xFract="0.63871969"
                           y3="0.59142"
                           yFract="0.13186269"
                           z3="5.55203"
                           zFract="0.2502747"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93561"
                           xFract="0.63818485"
                           y3="2.84536"
                           yFract="0.63439997"
                           z3="5.68552"
                           zFract="0.24907611"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26621"
                           xFract="0.30155215"
                           y3="1.22969"
                           yFract="0.27417104"
                           z3="7.55079"
                           zFract="0.34742376"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51436"
                           xFract="0.29170526"
                           y3="3.49104"
                           yFract="0.77836045"
                           z3="7.74696"
                           zFract="0.34929484"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76592"
                           xFract="0.78532297"
                           y3="1.22515"
                           yFract="0.2731588"
                           z3="7.69079"
                           zFract="0.34681934"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09869"
                           xFract="0.78611921"
                           y3="3.53797"
                           yFract="0.78882393"
                           z3="7.88865"
                           zFract="0.34843997"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.34951"
                           xFract="0.27411978"
                           y3="3.36242"
                           yFract="0.7496834"
                           z3="9.94975"
                           zFract="0.45384597"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.97977"
                           xFract="0.945305"
                           y3="1.89766"
                           yFract="0.42310128"
                           z3="9.48707"
                           zFract="0.42688747"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1544"
                           xFract="0.69343177"
                           y3="4.4695"
                           yFract="0.99651737"
                           z3="12.30177"
                           zFract="0.55480026"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4410"
                           xFract="0.57567305"
                           y3="4.28796"
                           yFract="0.95604131"
                           z3="12.27918"
                           zFract="0.55609687"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.134">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06268"
                           xFract="0.1401379"
                           y3="0.58804"
                           yFract="0.13110909"
                           z3="5.36473"
                           zFract="0.24889635"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36012"
                           xFract="0.13999234"
                           y3="2.84784"
                           yFract="0.63495291"
                           z3="5.52768"
                           zFract="0.24906149"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64384"
                           xFract="0.63871356"
                           y3="0.59198"
                           yFract="0.13198755"
                           z3="5.55299"
                           zFract="0.25031819"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93637"
                           xFract="0.63824182"
                           y3="2.84617"
                           yFract="0.63458057"
                           z3="5.68555"
                           zFract="0.24907398"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26747"
                           xFract="0.30165136"
                           y3="1.23099"
                           yFract="0.27446088"
                           z3="7.55132"
                           zFract="0.34744294"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51578"
                           xFract="0.2917721"
                           y3="3.49291"
                           yFract="0.77877738"
                           z3="7.74837"
                           zFract="0.3493541"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76664"
                           xFract="0.78527558"
                           y3="1.22683"
                           yFract="0.27353337"
                           z3="7.69105"
                           zFract="0.34682672"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10003"
                           xFract="0.78617058"
                           y3="3.53984"
                           yFract="0.78924087"
                           z3="7.88827"
                           zFract="0.34841507"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35053"
                           xFract="0.2741937"
                           y3="3.36353"
                           yFract="0.74993088"
                           z3="9.95025"
                           zFract="0.45386475"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98037"
                           xFract="0.94522552"
                           y3="1.89942"
                           yFract="0.42349369"
                           z3="9.48733"
                           zFract="0.42689505"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15356"
                           xFract="0.69315609"
                           y3="4.47052"
                           yFract="0.99674479"
                           z3="12.30229"
                           zFract="0.5548255"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4408"
                           xFract="0.5753323"
                           y3="4.29068"
                           yFract="0.95664776"
                           z3="12.27919"
                           zFract="0.55609338"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.135">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06375"
                           xFract="0.14024147"
                           y3="0.58897"
                           yFract="0.13131644"
                           z3="5.36481"
                           zFract="0.24889549"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3615"
                           xFract="0.14017806"
                           y3="2.84857"
                           yFract="0.63511567"
                           z3="5.52805"
                           zFract="0.24907373"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64438"
                           xFract="0.63871578"
                           y3="0.5929"
                           yFract="0.13219267"
                           z3="5.5544"
                           zFract="0.25038157"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93682"
                           xFract="0.63821664"
                           y3="2.84718"
                           yFract="0.63480576"
                           z3="5.68535"
                           zFract="0.24906157"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26924"
                           xFract="0.30176699"
                           y3="1.23303"
                           yFract="0.27491572"
                           z3="7.55206"
                           zFract="0.34746932"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51771"
                           xFract="0.2917454"
                           y3="3.49651"
                           yFract="0.77958003"
                           z3="7.74982"
                           zFract="0.34941089"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76783"
                           xFract="0.7852191"
                           y3="1.22941"
                           yFract="0.27410861"
                           z3="7.69142"
                           zFract="0.34683642"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1022"
                           xFract="0.78630912"
                           y3="3.54237"
                           yFract="0.78980496"
                           z3="7.88734"
                           zFract="0.34836073"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35232"
                           xFract="0.27432652"
                           y3="3.36545"
                           yFract="0.75035896"
                           z3="9.95178"
                           zFract="0.45392852"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98158"
                           xFract="0.9451196"
                           y3="1.90248"
                           yFract="0.42417594"
                           z3="9.48757"
                           zFract="0.42689777"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15332"
                           xFract="0.69288868"
                           y3="4.47251"
                           yFract="0.99718848"
                           z3="12.30314"
                           zFract="0.55486295"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43939"
                           xFract="0.57458769"
                           y3="4.29493"
                           yFract="0.95759534"
                           z3="12.27909"
                           zFract="0.55608563"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.136">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06483"
                           xFract="0.14034698"
                           y3="0.5899"
                           yFract="0.13152379"
                           z3="5.36489"
                           zFract="0.24889459"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36288"
                           xFract="0.14036267"
                           y3="2.84931"
                           yFract="0.63528066"
                           z3="5.52842"
                           zFract="0.24908596"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64491"
                           xFract="0.63871496"
                           y3="0.59383"
                           yFract="0.13240002"
                           z3="5.55582"
                           zFract="0.25044544"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93727"
                           xFract="0.63819036"
                           y3="2.8482"
                           yFract="0.63503318"
                           z3="5.68514"
                           zFract="0.24904866"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27102"
                           xFract="0.30188233"
                           y3="1.23509"
                           yFract="0.27537502"
                           z3="7.55281"
                           zFract="0.34749611"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51966"
                           xFract="0.29172145"
                           y3="3.50012"
                           yFract="0.78038492"
                           z3="7.75128"
                           zFract="0.34946807"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76903"
                           xFract="0.78516345"
                           y3="1.2320"
                           yFract="0.27468607"
                           z3="7.69179"
                           zFract="0.34684608"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10439"
                           xFract="0.7864493"
                           y3="3.54492"
                           yFract="0.7903735"
                           z3="7.88641"
                           zFract="0.3483063"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35411"
                           xFract="0.27445823"
                           y3="3.36738"
                           yFract="0.75078928"
                           z3="9.95333"
                           zFract="0.45399321"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98279"
                           xFract="0.94501146"
                           y3="1.90556"
                           yFract="0.42486266"
                           z3="9.48782"
                           zFract="0.42690092"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15308"
                           xFract="0.69261905"
                           y3="4.47452"
                           yFract="0.99763663"
                           z3="12.3040"
                           zFract="0.55490083"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43797"
                           xFract="0.57384004"
                           y3="4.29919"
                           yFract="0.95854514"
                           z3="12.2790"
                           zFract="0.55607837"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.137">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06699"
                           xFract="0.14055688"
                           y3="0.59177"
                           yFract="0.13194073"
                           z3="5.36505"
                           zFract="0.24889278"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36565"
                           xFract="0.14073382"
                           y3="2.85079"
                           yFract="0.63561064"
                           z3="5.52916"
                           zFract="0.24911038"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64599"
                           xFract="0.63871829"
                           y3="0.59568"
                           yFract="0.1328125"
                           z3="5.55866"
                           zFract="0.25057314"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93817"
                           xFract="0.6381389"
                           y3="2.85023"
                           yFract="0.63548578"
                           z3="5.68474"
                           zFract="0.24902382"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27457"
                           xFract="0.30211329"
                           y3="1.23919"
                           yFract="0.27628915"
                           z3="7.5543"
                           zFract="0.34754927"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52354"
                           xFract="0.29166748"
                           y3="3.50736"
                           yFract="0.78199914"
                           z3="7.7542"
                           zFract="0.34958246"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77142"
                           xFract="0.78504909"
                           y3="1.23719"
                           yFract="0.27584323"
                           z3="7.69254"
                           zFract="0.34686588"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10876"
                           xFract="0.78672773"
                           y3="3.55002"
                           yFract="0.7915106"
                           z3="7.88454"
                           zFract="0.34819701"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3577"
                           xFract="0.27472247"
                           y3="3.37125"
                           yFract="0.75165213"
                           z3="9.95641"
                           zFract="0.45412161"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98521"
                           xFract="0.94479406"
                           y3="1.91173"
                           yFract="0.42623832"
                           z3="9.4883"
                           zFract="0.42690626"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1526"
                           xFract="0.69208089"
                           y3="4.47853"
                           yFract="0.9985307"
                           z3="12.3057"
                           zFract="0.55497567"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43512"
                           xFract="0.57234169"
                           y3="4.30772"
                           yFract="0.96044699"
                           z3="12.27881"
                           zFract="0.55606339"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.138">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0660"
                           xFract="0.140461"
                           y3="0.59091"
                           yFract="0.13174898"
                           z3="5.36498"
                           zFract="0.24889377"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36438"
                           xFract="0.14056381"
                           y3="2.85011"
                           yFract="0.63545903"
                           z3="5.52882"
                           zFract="0.24909915"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6455"
                           xFract="0.63871796"
                           y3="0.59483"
                           yFract="0.13262298"
                           z3="5.55736"
                           zFract="0.25051468"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93776"
                           xFract="0.63816292"
                           y3="2.8493"
                           yFract="0.63527843"
                           z3="5.68492"
                           zFract="0.24903504"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27294"
                           xFract="0.30200696"
                           y3="1.23731"
                           yFract="0.27586999"
                           z3="7.55362"
                           zFract="0.34752505"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52177"
                           xFract="0.2916929"
                           y3="3.50405"
                           yFract="0.78126115"
                           z3="7.75286"
                           zFract="0.34952991"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77032"
                           xFract="0.78509964"
                           y3="1.23482"
                           yFract="0.27531482"
                           z3="7.6922"
                           zFract="0.34685698"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10676"
                           xFract="0.78659985"
                           y3="3.54769"
                           yFract="0.7909911"
                           z3="7.88539"
                           zFract="0.34824675"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35606"
                           xFract="0.27460199"
                           y3="3.36948"
                           yFract="0.75125749"
                           z3="9.9550"
                           zFract="0.45406282"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9841"
                           xFract="0.94489266"
                           y3="1.90891"
                           yFract="0.42560957"
                           z3="9.48808"
                           zFract="0.4269038"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15282"
                           xFract="0.69232666"
                           y3="4.4767"
                           yFract="0.99812268"
                           z3="12.30492"
                           zFract="0.55494132"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43642"
                           xFract="0.57302616"
                           y3="4.30382"
                           yFract="0.95957745"
                           z3="12.2789"
                           zFract="0.5560704"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.139">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06701"
                           xFract="0.14053854"
                           y3="0.59197"
                           yFract="0.13198532"
                           z3="5.36525"
                           zFract="0.24890181"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36556"
                           xFract="0.14076528"
                           y3="2.85035"
                           yFract="0.63551254"
                           z3="5.52937"
                           zFract="0.24912128"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64653"
                           xFract="0.63879825"
                           y3="0.5959"
                           yFract="0.13286155"
                           z3="5.55757"
                           zFract="0.25051982"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93749"
                           xFract="0.63804297"
                           y3="2.84991"
                           yFract="0.63541444"
                           z3="5.68461"
                           zFract="0.24902018"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27398"
                           xFract="0.30191593"
                           y3="1.23994"
                           yFract="0.27645637"
                           z3="7.55458"
                           zFract="0.34756292"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5232"
                           xFract="0.29157954"
                           y3="3.50756"
                           yFract="0.78204374"
                           z3="7.75317"
                           zFract="0.34953454"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77197"
                           xFract="0.78509989"
                           y3="1.23769"
                           yFract="0.27595471"
                           z3="7.69263"
                           zFract="0.3468677"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10891"
                           xFract="0.78686557"
                           y3="3.54904"
                           yFract="0.79129209"
                           z3="7.88448"
                           zFract="0.34819538"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35781"
                           xFract="0.27467377"
                           y3="3.37188"
                           yFract="0.75179259"
                           z3="9.95754"
                           zFract="0.45417352"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98589"
                           xFract="0.94485333"
                           y3="1.91238"
                           yFract="0.42638324"
                           z3="9.48762"
                           zFract="0.42687115"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15172"
                           xFract="0.69189521"
                           y3="4.47867"
                           yFract="0.99856191"
                           z3="12.30574"
                           zFract="0.55497987"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43585"
                           xFract="0.57238175"
                           y3="4.30863"
                           yFract="0.96064988"
                           z3="12.27874"
                           zFract="0.55605646"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.140">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06757"
                           xFract="0.14058239"
                           y3="0.59255"
                           yFract="0.13211464"
                           z3="5.3654"
                           zFract="0.2489063"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3662"
                           xFract="0.14087458"
                           y3="2.85048"
                           yFract="0.63554152"
                           z3="5.52968"
                           zFract="0.24913383"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6471"
                           xFract="0.63884292"
                           y3="0.59649"
                           yFract="0.1329931"
                           z3="5.55769"
                           zFract="0.25052285"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93735"
                           xFract="0.63797926"
                           y3="2.85024"
                           yFract="0.63548801"
                           z3="5.68443"
                           zFract="0.24901155"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27455"
                           xFract="0.30186509"
                           y3="1.24139"
                           yFract="0.27677966"
                           z3="7.5551"
                           zFract="0.34758337"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52399"
                           xFract="0.29151681"
                           y3="3.5095"
                           yFract="0.78247628"
                           z3="7.75334"
                           zFract="0.34953704"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77287"
                           xFract="0.78509841"
                           y3="1.23927"
                           yFract="0.27630699"
                           z3="7.69287"
                           zFract="0.34687378"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1101"
                           xFract="0.78701345"
                           y3="3.54978"
                           yFract="0.79145708"
                           z3="7.88398"
                           zFract="0.34816714"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35877"
                           xFract="0.27471276"
                           y3="3.3732"
                           yFract="0.7520869"
                           z3="9.95895"
                           zFract="0.45423503"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98687"
                           xFract="0.94483067"
                           y3="1.91429"
                           yFract="0.42680909"
                           z3="9.48737"
                           zFract="0.42685335"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15112"
                           xFract="0.69165815"
                           y3="4.47976"
                           yFract="0.99880494"
                           z3="12.30618"
                           zFract="0.55500052"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43553"
                           xFract="0.57202446"
                           y3="4.31129"
                           yFract="0.96124295"
                           z3="12.27865"
                           zFract="0.5560487"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.141">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06868"
                           xFract="0.14066815"
                           y3="0.59371"
                           yFract="0.13237327"
                           z3="5.36571"
                           zFract="0.24891578"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3675"
                           xFract="0.14109592"
                           y3="2.85075"
                           yFract="0.63560172"
                           z3="5.53028"
                           zFract="0.24915792"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64824"
                           xFract="0.63893116"
                           y3="0.59768"
                           yFract="0.13325842"
                           z3="5.55792"
                           zFract="0.25052842"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93705"
                           xFract="0.63784685"
                           y3="2.85091"
                           yFract="0.6356374"
                           z3="5.68409"
                           zFract="0.24899526"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27569"
                           xFract="0.30176451"
                           y3="1.24428"
                           yFract="0.27742402"
                           z3="7.55615"
                           zFract="0.34762476"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52557"
                           xFract="0.29139245"
                           y3="3.51337"
                           yFract="0.78333913"
                           z3="7.75368"
                           zFract="0.34954205"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77469"
                           xFract="0.78509931"
                           y3="1.24243"
                           yFract="0.27701154"
                           z3="7.69334"
                           zFract="0.34688541"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11247"
                           xFract="0.78730615"
                           y3="3.55127"
                           yFract="0.79178929"
                           z3="7.88297"
                           zFract="0.34811019"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3607"
                           xFract="0.27479157"
                           y3="3.37585"
                           yFract="0.75267774"
                           z3="9.96175"
                           zFract="0.45435705"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98884"
                           xFract="0.94478616"
                           y3="1.91812"
                           yFract="0.42766303"
                           z3="9.48687"
                           zFract="0.42681769"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14992"
                           xFract="0.69118404"
                           y3="4.48194"
                           yFract="0.99929099"
                           z3="12.30708"
                           zFract="0.55504278"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4349"
                           xFract="0.57131404"
                           y3="4.31659"
                           yFract="0.96242464"
                           z3="12.27848"
                           zFract="0.55603365"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.142">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06808"
                           xFract="0.14062101"
                           y3="0.59309"
                           yFract="0.13223503"
                           z3="5.36554"
                           zFract="0.24891053"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3668"
                           xFract="0.14097725"
                           y3="2.8506"
                           yFract="0.63556828"
                           z3="5.52996"
                           zFract="0.2491451"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64763"
                           xFract="0.6388843"
                           y3="0.59704"
                           yFract="0.13311572"
                           z3="5.5578"
                           zFract="0.25052559"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93721"
                           xFract="0.63791776"
                           y3="2.85055"
                           yFract="0.63555713"
                           z3="5.68428"
                           zFract="0.24900436"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27507"
                           xFract="0.3018179"
                           y3="1.24272"
                           yFract="0.2770762"
                           z3="7.55559"
                           zFract="0.34760275"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52472"
                           xFract="0.29146024"
                           y3="3.51128"
                           yFract="0.78287314"
                           z3="7.7535"
                           zFract="0.3495395"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77371"
                           xFract="0.78509865"
                           y3="1.24073"
                           yFract="0.27663251"
                           z3="7.69309"
                           zFract="0.34687929"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11119"
                           xFract="0.78714754"
                           y3="3.55047"
                           yFract="0.79161093"
                           z3="7.88352"
                           zFract="0.34814115"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.35966"
                           xFract="0.27474933"
                           y3="3.37442"
                           yFract="0.75235891"
                           z3="9.96024"
                           zFract="0.45429124"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98778"
                           xFract="0.94481113"
                           y3="1.91605"
                           yFract="0.4272015"
                           z3="9.48714"
                           zFract="0.42683694"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15057"
                           xFract="0.69143965"
                           y3="4.48077"
                           yFract="0.99903013"
                           z3="12.3066"
                           zFract="0.55502023"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43524"
                           xFract="0.57169741"
                           y3="4.31373"
                           yFract="0.96178698"
                           z3="12.27857"
                           zFract="0.55604169"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.143">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06903"
                           xFract="0.14066474"
                           y3="0.59435"
                           yFract="0.13251596"
                           z3="5.36597"
                           zFract="0.24892596"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36764"
                           xFract="0.14113298"
                           y3="2.85066"
                           yFract="0.63558166"
                           z3="5.53044"
                           zFract="0.24916521"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64919"
                           xFract="0.63906928"
                           y3="0.59809"
                           yFract="0.13334983"
                           z3="5.55696"
                           zFract="0.25047973"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93674"
                           xFract="0.63777803"
                           y3="2.85099"
                           yFract="0.63565523"
                           z3="5.68396"
                           zFract="0.2489899"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27614"
                           xFract="0.30169269"
                           y3="1.24571"
                           yFract="0.27774285"
                           z3="7.55643"
                           zFract="0.34763428"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5257"
                           xFract="0.29129209"
                           y3="3.5145"
                           yFract="0.78359107"
                           z3="7.75374"
                           zFract="0.34954261"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77541"
                           xFract="0.78507858"
                           y3="1.24387"
                           yFract="0.2773326"
                           z3="7.69336"
                           zFract="0.34688187"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11316"
                           xFract="0.78740401"
                           y3="3.55159"
                           yFract="0.79186064"
                           z3="7.88245"
                           zFract="0.34808315"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36147"
                           xFract="0.27473164"
                           y3="3.37773"
                           yFract="0.75309691"
                           z3="9.96278"
                           zFract="0.45440025"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99005"
                           xFract="0.94482684"
                           y3="1.91986"
                           yFract="0.42805098"
                           z3="9.48674"
                           zFract="0.42680517"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15137"
                           xFract="0.69128889"
                           y3="4.48352"
                           yFract="0.99964326"
                           z3="12.30755"
                           zFract="0.55505812"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43268"
                           xFract="0.57064162"
                           y3="4.31878"
                           yFract="0.96291292"
                           z3="12.27825"
                           zFract="0.55602556"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.144">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06885"
                           xFract="0.1406577"
                           y3="0.5941"
                           yFract="0.13246022"
                           z3="5.36589"
                           zFract="0.24892312"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36747"
                           xFract="0.14110122"
                           y3="2.85065"
                           yFract="0.63557943"
                           z3="5.53034"
                           zFract="0.249161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64889"
                           xFract="0.63903461"
                           y3="0.59788"
                           yFract="0.13330301"
                           z3="5.55712"
                           zFract="0.25048849"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93683"
                           xFract="0.63780542"
                           y3="2.8509"
                           yFract="0.63563517"
                           z3="5.68402"
                           zFract="0.24899262"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27594"
                           xFract="0.30171844"
                           y3="1.24513"
                           yFract="0.27761353"
                           z3="7.55626"
                           zFract="0.34762781"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52551"
                           xFract="0.29132532"
                           y3="3.51387"
                           yFract="0.78345061"
                           z3="7.75369"
                           zFract="0.34954186"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77508"
                           xFract="0.78508253"
                           y3="1.24326"
                           yFract="0.2771966"
                           z3="7.69331"
                           zFract="0.34688148"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11278"
                           xFract="0.78735498"
                           y3="3.55137"
                           yFract="0.79181159"
                           z3="7.88266"
                           zFract="0.34809451"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36112"
                           xFract="0.27473505"
                           y3="3.37709"
                           yFract="0.75295421"
                           z3="9.96229"
                           zFract="0.45437923"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98961"
                           xFract="0.94482396"
                           y3="1.91912"
                           yFract="0.42788599"
                           z3="9.48681"
                           zFract="0.42681097"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15121"
                           xFract="0.69131682"
                           y3="4.48299"
                           yFract="0.9995251"
                           z3="12.30736"
                           zFract="0.55505051"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43318"
                           xFract="0.57084712"
                           y3="4.3178"
                           yFract="0.96269442"
                           z3="12.27831"
                           zFract="0.55602858"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.145">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0692"
                           xFract="0.14065318"
                           y3="0.59475"
                           yFract="0.13260515"
                           z3="5.36619"
                           zFract="0.24893517"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36741"
                           xFract="0.14109407"
                           y3="2.85061"
                           yFract="0.63557051"
                           z3="5.53033"
                           zFract="0.24916077"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64996"
                           xFract="0.63920926"
                           y3="0.59817"
                           yFract="0.13336767"
                           z3="5.55591"
                           zFract="0.25042787"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9366"
                           xFract="0.6377443"
                           y3="2.85105"
                           yFract="0.63566861"
                           z3="5.68392"
                           zFract="0.24898831"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27677"
                           xFract="0.30172897"
                           y3="1.24648"
                           yFract="0.27791453"
                           z3="7.55633"
                           zFract="0.34762646"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52549"
                           xFract="0.29121706"
                           y3="3.51481"
                           yFract="0.78366019"
                           z3="7.75409"
                           zFract="0.3495592"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77563"
                           xFract="0.78502893"
                           y3="1.2447"
                           yFract="0.27751766"
                           z3="7.69323"
                           zFract="0.34687372"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11331"
                           xFract="0.78737859"
                           y3="3.55208"
                           yFract="0.79196989"
                           z3="7.88192"
                           zFract="0.34805691"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36192"
                           xFract="0.27461539"
                           y3="3.37956"
                           yFract="0.75350492"
                           z3="9.9631"
                           zFract="0.45441099"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99089"
                           xFract="0.94486373"
                           y3="1.92099"
                           yFract="0.42830292"
                           z3="9.48712"
                           zFract="0.42681877"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15084"
                           xFract="0.69109758"
                           y3="4.48432"
                           yFract="0.99982163"
                           z3="12.30779"
                           zFract="0.55506963"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43274"
                           xFract="0.57043332"
                           y3="4.32076"
                           yFract="0.96335438"
                           z3="12.2781"
                           zFract="0.556015"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 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 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" 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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.146">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07027"
                           xFract="0.14064458"
                           y3="0.59669"
                           yFract="0.13303769"
                           z3="5.36707"
                           zFract="0.24897034"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36721"
                           xFract="0.14106984"
                           y3="2.85048"
                           yFract="0.63554152"
                           z3="5.53029"
                           zFract="0.24915968"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65317"
                           xFract="0.63973322"
                           y3="0.59904"
                           yFract="0.13356164"
                           z3="5.55227"
                           zFract="0.25024553"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93589"
                           xFract="0.63755595"
                           y3="2.85151"
                           yFract="0.63577117"
                           z3="5.6836"
                           zFract="0.24897451"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27928"
                           xFract="0.30176553"
                           y3="1.25052"
                           yFract="0.27881528"
                           z3="7.55653"
                           zFract="0.3476219"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52544"
                           xFract="0.29089531"
                           y3="3.51762"
                           yFract="0.78428671"
                           z3="7.7553"
                           zFract="0.34961171"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77728"
                           xFract="0.78486924"
                           y3="1.24901"
                           yFract="0.27847861"
                           z3="7.69299"
                           zFract="0.34685044"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1149"
                           xFract="0.78745275"
                           y3="3.55418"
                           yFract="0.79243811"
                           z3="7.8797"
                           zFract="0.34794414"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36433"
                           xFract="0.27425834"
                           y3="3.38697"
                           yFract="0.75515705"
                           z3="9.96552"
                           zFract="0.45450576"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99473"
                           xFract="0.94498528"
                           y3="1.92658"
                           yFract="0.42954927"
                           z3="9.48805"
                           zFract="0.4268422"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57315"
                           xFract="0.69043835"
                           y3="0.0032"
                           yFract="0.00071347"
                           z3="11.99249"
                           zFract="0.55512528"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43145"
                           xFract="0.56919547"
                           y3="4.32966"
                           yFract="0.96533872"
                           z3="12.27745"
                           zFract="0.55597321"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.147">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07079"
                           xFract="0.14072401"
                           y3="0.59688"
                           yFract="0.13308005"
                           z3="5.36739"
                           zFract="0.24898361"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36686"
                           xFract="0.14097552"
                           y3="2.85072"
                           yFract="0.63559503"
                           z3="5.52974"
                           zFract="0.24913436"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65394"
                           xFract="0.63989319"
                           y3="0.59894"
                           yFract="0.13353935"
                           z3="5.55135"
                           zFract="0.2502001"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93579"
                           xFract="0.63745887"
                           y3="2.85221"
                           yFract="0.63592724"
                           z3="5.6836"
                           zFract="0.24897363"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28086"
                           xFract="0.30200769"
                           y3="1.25109"
                           yFract="0.27894237"
                           z3="7.55574"
                           zFract="0.34757914"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52509"
                           xFract="0.29077766"
                           y3="3.51807"
                           yFract="0.78438704"
                           z3="7.75666"
                           zFract="0.34967609"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77761"
                           xFract="0.78480643"
                           y3="1.25015"
                           yFract="0.27873279"
                           z3="7.69307"
                           zFract="0.34685136"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11445"
                           xFract="0.78716584"
                           y3="3.55598"
                           yFract="0.79283943"
                           z3="7.87857"
                           zFract="0.34788915"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3655"
                           xFract="0.27401252"
                           y3="3.39122"
                           yFract="0.75610463"
                           z3="9.96527"
                           zFract="0.4544835"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99571"
                           xFract="0.94490708"
                           y3="1.92899"
                           yFract="0.4300866"
                           z3="9.48828"
                           zFract="0.4268462"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57359"
                           xFract="0.69029796"
                           y3="0.00523"
                           yFract="0.00116608"
                           z3="11.99302"
                           zFract="0.55514561"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43019"
                           xFract="0.5685265"
                           y3="4.33349"
                           yFract="0.96619265"
                           z3="12.27703"
                           zFract="0.55595065"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.148">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07098"
                           xFract="0.14075185"
                           y3="0.59696"
                           yFract="0.13309789"
                           z3="5.3675"
                           zFract="0.24898811"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36673"
                           xFract="0.14094039"
                           y3="2.85081"
                           yFract="0.6356151"
                           z3="5.52954"
                           zFract="0.24912515"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65424"
                           xFract="0.63995563"
                           y3="0.5989"
                           yFract="0.13353043"
                           z3="5.55101"
                           zFract="0.25018327"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93575"
                           xFract="0.63742115"
                           y3="2.85248"
                           yFract="0.63598744"
                           z3="5.6836"
                           zFract="0.24897329"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28146"
                           xFract="0.30209925"
                           y3="1.25131"
                           yFract="0.27899142"
                           z3="7.55544"
                           zFract="0.3475629"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52496"
                           xFract="0.29073365"
                           y3="3.51824"
                           yFract="0.78442494"
                           z3="7.75717"
                           zFract="0.34970023"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77774"
                           xFract="0.78478381"
                           y3="1.25058"
                           yFract="0.27882866"
                           z3="7.6931"
                           zFract="0.34685168"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11428"
                           xFract="0.78705745"
                           y3="3.55666"
                           yFract="0.79299105"
                           z3="7.87814"
                           zFract="0.34786823"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36594"
                           xFract="0.27391878"
                           y3="3.39283"
                           yFract="0.7564636"
                           z3="9.96517"
                           zFract="0.45447482"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99608"
                           xFract="0.94487755"
                           y3="1.9299"
                           yFract="0.43028949"
                           z3="9.48837"
                           zFract="0.42684785"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57376"
                           xFract="0.6902453"
                           y3="0.0060"
                           yFract="0.00133776"
                           z3="11.99322"
                           zFract="0.55515326"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42972"
                           xFract="0.5682746"
                           y3="4.33494"
                           yFract="0.96651595"
                           z3="12.27687"
                           zFract="0.55594204"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.149">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07138"
                           xFract="0.14081253"
                           y3="0.59711"
                           yFract="0.13313133"
                           z3="5.36774"
                           zFract="0.24899802"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36646"
                           xFract="0.1408682"
                           y3="2.85099"
                           yFract="0.63565523"
                           z3="5.52912"
                           zFract="0.24910583"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65482"
                           xFract="0.64007665"
                           y3="0.59882"
                           yFract="0.13351259"
                           z3="5.55032"
                           zFract="0.25014919"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93567"
                           xFract="0.63734571"
                           y3="2.85302"
                           yFract="0.63610784"
                           z3="5.6836"
                           zFract="0.24897262"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28266"
                           xFract="0.30228349"
                           y3="1.25174"
                           yFract="0.27908729"
                           z3="7.55485"
                           zFract="0.3475309"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52469"
                           xFract="0.29064369"
                           y3="3.51858"
                           yFract="0.78450075"
                           z3="7.7582"
                           zFract="0.349749"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77798"
                           xFract="0.78473469"
                           y3="1.25144"
                           yFract="0.27902041"
                           z3="7.69316"
                           zFract="0.34685238"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11394"
                           xFract="0.78684068"
                           y3="3.55802"
                           yFract="0.79329427"
                           z3="7.87728"
                           zFract="0.34782639"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36682"
                           xFract="0.2737324"
                           y3="3.39604"
                           yFract="0.7571793"
                           z3="9.96498"
                           zFract="0.45445796"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99681"
                           xFract="0.94481654"
                           y3="1.93172"
                           yFract="0.43069528"
                           z3="9.48854"
                           zFract="0.42685072"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57409"
                           xFract="0.69013918"
                           y3="0.00753"
                           yFract="0.00167888"
                           z3="11.99361"
                           zFract="0.55516814"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42878"
                           xFract="0.5677719"
                           y3="4.33783"
                           yFract="0.9671603"
                           z3="12.27655"
                           zFract="0.55592484"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.150">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07152"
                           xFract="0.14083848"
                           y3="0.59712"
                           yFract="0.13313356"
                           z3="5.36783"
                           zFract="0.24900185"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36638"
                           xFract="0.14084385"
                           y3="2.85107"
                           yFract="0.63567307"
                           z3="5.52895"
                           zFract="0.24909791"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65501"
                           xFract="0.6401156"
                           y3="0.5988"
                           yFract="0.13350813"
                           z3="5.55009"
                           zFract="0.25013783"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93563"
                           xFract="0.63731354"
                           y3="2.85324"
                           yFract="0.63615689"
                           z3="5.68361"
                           zFract="0.24897284"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28304"
                           xFract="0.3023403"
                           y3="1.25189"
                           yFract="0.27912074"
                           z3="7.55459"
                           zFract="0.34751729"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52457"
                           xFract="0.29060605"
                           y3="3.51871"
                           yFract="0.78452973"
                           z3="7.75855"
                           zFract="0.34976563"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77811"
                           xFract="0.78472651"
                           y3="1.25174"
                           yFract="0.27908729"
                           z3="7.69322"
                           zFract="0.34685433"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11376"
                           xFract="0.78674701"
                           y3="3.55855"
                           yFract="0.79341244"
                           z3="7.87695"
                           zFract="0.34781047"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36718"
                           xFract="0.27365317"
                           y3="3.39738"
                           yFract="0.75747806"
                           z3="9.96492"
                           zFract="0.45445186"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9971"
                           xFract="0.94479042"
                           y3="1.93246"
                           yFract="0.43086027"
                           z3="9.4885"
                           zFract="0.42684676"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.5739"
                           xFract="0.69004136"
                           y3="0.00808"
                           yFract="0.00180151"
                           z3="11.99375"
                           zFract="0.55517437"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42873"
                           xFract="0.56762452"
                           y3="4.33907"
                           yFract="0.96743677"
                           z3="12.27643"
                           zFract="0.55591726"/>
                  </atomArray>
                  <bondArray>
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                     <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"/>
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                     <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"/>
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                     <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"/>
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                     <bond atomRefs2="a12 a15" order="S"/>
                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.151">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07195"
                           xFract="0.14091717"
                           y3="0.59716"
                           yFract="0.13314248"
                           z3="5.36808"
                           zFract="0.24901233"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36613"
                           xFract="0.14076775"
                           y3="2.85132"
                           yFract="0.63572881"
                           z3="5.52845"
                           zFract="0.24907464"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65558"
                           xFract="0.64023246"
                           y3="0.59874"
                           yFract="0.13349476"
                           z3="5.54943"
                           zFract="0.25010517"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93552"
                           xFract="0.63721787"
                           y3="2.85391"
                           yFract="0.63630627"
                           z3="5.68364"
                           zFract="0.24897345"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28419"
                           xFract="0.30251376"
                           y3="1.25233"
                           yFract="0.27921884"
                           z3="7.55384"
                           zFract="0.34747788"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52422"
                           xFract="0.2904973"
                           y3="3.51908"
                           yFract="0.78461223"
                           z3="7.75959"
                           zFract="0.34981506"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77849"
                           xFract="0.78470001"
                           y3="1.25264"
                           yFract="0.27928796"
                           z3="7.69338"
                           zFract="0.34685928"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11323"
                           xFract="0.78646907"
                           y3="3.56013"
                           yFract="0.79376472"
                           z3="7.87599"
                           zFract="0.34776409"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36827"
                           xFract="0.27341632"
                           y3="3.40141"
                           yFract="0.75837659"
                           z3="9.96474"
                           zFract="0.4544335"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99797"
                           xFract="0.94471095"
                           y3="1.93469"
                           yFract="0.43135747"
                           z3="9.4884"
                           zFract="0.42683581"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57333"
                           xFract="0.68974791"
                           y3="0.00973"
                           yFract="0.0021694"
                           z3="11.99418"
                           zFract="0.55519354"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42861"
                           xFract="0.56718817"
                           y3="4.34279"
                           yFract="0.96826618"
                           z3="12.27607"
                           zFract="0.55589441"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.152">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07281"
                           xFract="0.14107455"
                           y3="0.59724"
                           yFract="0.13316032"
                           z3="5.3686"
                           zFract="0.24903423"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36564"
                           xFract="0.14061638"
                           y3="2.85183"
                           yFract="0.63584252"
                           z3="5.52743"
                           zFract="0.24902711"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65673"
                           xFract="0.64046701"
                           y3="0.59863"
                           yFract="0.13347023"
                           z3="5.5481"
                           zFract="0.25003933"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9353"
                           xFract="0.63702651"
                           y3="2.85525"
                           yFract="0.63660504"
                           z3="5.6837"
                           zFract="0.24897468"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28648"
                           xFract="0.30285986"
                           y3="1.2532"
                           yFract="0.27941281"
                           z3="7.55234"
                           zFract="0.34739909"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52352"
                           xFract="0.29028089"
                           y3="3.51981"
                           yFract="0.78477499"
                           z3="7.76168"
                           zFract="0.3499144"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77925"
                           xFract="0.78464703"
                           y3="1.25444"
                           yFract="0.27968928"
                           z3="7.6937"
                           zFract="0.34686917"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11217"
                           xFract="0.78591319"
                           y3="3.56329"
                           yFract="0.79446927"
                           z3="7.87406"
                           zFract="0.34767088"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37044"
                           xFract="0.27294179"
                           y3="3.40946"
                           yFract="0.76017141"
                           z3="9.96437"
                           zFract="0.45439634"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99971"
                           xFract="0.94455312"
                           y3="1.93914"
                           yFract="0.43234964"
                           z3="9.48818"
                           zFract="0.42681299"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.5722"
                           xFract="0.68916405"
                           y3="0.01302"
                           yFract="0.00290293"
                           z3="11.99502"
                           zFract="0.55523091"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42835"
                           xFract="0.5663116"
                           y3="4.35023"
                           yFract="0.969925"
                           z3="12.27536"
                           zFract="0.55584926"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.153">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07226"
                           xFract="0.14097377"
                           y3="0.59719"
                           yFract="0.13314917"
                           z3="5.36827"
                           zFract="0.24902034"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36595"
                           xFract="0.14071296"
                           y3="2.8515"
                           yFract="0.63576894"
                           z3="5.52808"
                           zFract="0.24905741"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65599"
                           xFract="0.64031617"
                           y3="0.5987"
                           yFract="0.13348584"
                           z3="5.54895"
                           zFract="0.25008142"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93544"
                           xFract="0.63714909"
                           y3="2.85439"
                           yFract="0.6364133"
                           z3="5.68366"
                           zFract="0.24897382"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28501"
                           xFract="0.30263786"
                           y3="1.25264"
                           yFract="0.27928796"
                           z3="7.55331"
                           zFract="0.34745"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52397"
                           xFract="0.29042009"
                           y3="3.51934"
                           yFract="0.7846702"
                           z3="7.76034"
                           zFract="0.34985071"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77876"
                           xFract="0.78468002"
                           y3="1.25329"
                           yFract="0.27943288"
                           z3="7.6935"
                           zFract="0.34686307"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11285"
                           xFract="0.78627011"
                           y3="3.56126"
                           yFract="0.79401666"
                           z3="7.8753"
                           zFract="0.34773077"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36905"
                           xFract="0.27324726"
                           y3="3.40429"
                           yFract="0.75901871"
                           z3="9.9646"
                           zFract="0.45441983"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9986"
                           xFract="0.94465616"
                           y3="1.93628"
                           yFract="0.43171197"
                           z3="9.48832"
                           zFract="0.42682757"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57293"
                           xFract="0.68953953"
                           y3="0.01091"
                           yFract="0.00243249"
                           z3="11.99448"
                           zFract="0.55520687"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42851"
                           xFract="0.56687341"
                           y3="4.34545"
                           yFract="0.96885925"
                           z3="12.27582"
                           zFract="0.55587847"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.154">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07222"
                           xFract="0.14097381"
                           y3="0.59712"
                           yFract="0.13313356"
                           z3="5.36826"
                           zFract="0.2490201"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36603"
                           xFract="0.1407251"
                           y3="2.85153"
                           yFract="0.63577563"
                           z3="5.52811"
                           zFract="0.24905854"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65594"
                           xFract="0.6402954"
                           y3="0.5988"
                           yFract="0.13350813"
                           z3="5.54905"
                           zFract="0.25008611"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9354"
                           xFract="0.63714247"
                           y3="2.85438"
                           yFract="0.63641107"
                           z3="5.68368"
                           zFract="0.2489749"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28471"
                           xFract="0.30257542"
                           y3="1.25268"
                           yFract="0.27929688"
                           z3="7.55331"
                           zFract="0.3474508"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52394"
                           xFract="0.29041207"
                           y3="3.51936"
                           yFract="0.78467466"
                           z3="7.76007"
                           zFract="0.34983803"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7789"
                           xFract="0.78471264"
                           y3="1.25324"
                           yFract="0.27942173"
                           z3="7.69355"
                           zFract="0.34686511"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11281"
                           xFract="0.78627459"
                           y3="3.56115"
                           yFract="0.79399213"
                           z3="7.87536"
                           zFract="0.3477339"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36912"
                           xFract="0.27324635"
                           y3="3.40442"
                           yFract="0.7590477"
                           z3="9.96479"
                           zFract="0.45442837"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99866"
                           xFract="0.94464444"
                           y3="1.93649"
                           yFract="0.43175879"
                           z3="9.48801"
                           zFract="0.42681243"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57273"
                           xFract="0.68949642"
                           y3="0.01095"
                           yFract="0.00244141"
                           z3="11.99448"
                           zFract="0.55520738"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42871"
                           xFract="0.56688875"
                           y3="4.34566"
                           yFract="0.96890607"
                           z3="12.2758"
                           zFract="0.5558766"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.155">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07209"
                           xFract="0.140972"
                           y3="0.59691"
                           yFract="0.13308674"
                           z3="5.36821"
                           zFract="0.24901847"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36626"
                           xFract="0.14076179"
                           y3="2.8516"
                           yFract="0.63579124"
                           z3="5.52817"
                           zFract="0.24906059"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65577"
                           xFract="0.64023033"
                           y3="0.59909"
                           yFract="0.13357279"
                           z3="5.54933"
                           zFract="0.25009932"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93528"
                           xFract="0.63712149"
                           y3="2.85436"
                           yFract="0.63640661"
                           z3="5.68375"
                           zFract="0.24897858"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28382"
                           xFract="0.30238892"
                           y3="1.25281"
                           yFract="0.27932586"
                           z3="7.55333"
                           zFract="0.34745409"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52385"
                           xFract="0.29038689"
                           y3="3.51943"
                           yFract="0.78469026"
                           z3="7.75926"
                           zFract="0.34979998"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7793"
                           xFract="0.78480552"
                           y3="1.2531"
                           yFract="0.27939052"
                           z3="7.69373"
                           zFract="0.34687268"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11267"
                           xFract="0.78628418"
                           y3="3.56082"
                           yFract="0.79391856"
                           z3="7.87556"
                           zFract="0.34774428"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36932"
                           xFract="0.27324281"
                           y3="3.4048"
                           yFract="0.75913242"
                           z3="9.96536"
                           zFract="0.45445404"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99887"
                           xFract="0.94461729"
                           y3="1.9371"
                           yFract="0.4318948"
                           z3="9.4871"
                           zFract="0.4267679"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57214"
                           xFract="0.68936903"
                           y3="0.01107"
                           yFract="0.00246816"
                           z3="11.99448"
                           zFract="0.55520888"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42929"
                           xFract="0.56693313"
                           y3="4.34627"
                           yFract="0.96904208"
                           z3="12.27575"
                           zFract="0.55587155"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.156">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07183"
                           xFract="0.14096727"
                           y3="0.5965"
                           yFract="0.13299533"
                           z3="5.36813"
                           zFract="0.24901613"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36671"
                           xFract="0.14083324"
                           y3="2.85174"
                           yFract="0.63582245"
                           z3="5.52831"
                           zFract="0.24906566"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65544"
                           xFract="0.64010211"
                           y3="0.59967"
                           yFract="0.13370211"
                           z3="5.54991"
                           zFract="0.25012665"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93503"
                           xFract="0.63707649"
                           y3="2.85433"
                           yFract="0.63639992"
                           z3="5.68387"
                           zFract="0.24898501"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28203"
                           xFract="0.30201509"
                           y3="1.25306"
                           yFract="0.2793816"
                           z3="7.55337"
                           zFract="0.34746073"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52367"
                           xFract="0.29033765"
                           y3="3.51956"
                           yFract="0.78471925"
                           z3="7.75765"
                           zFract="0.34972437"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7801"
                           xFract="0.78499239"
                           y3="1.25281"
                           yFract="0.27932586"
                           z3="7.69408"
                           zFract="0.34688735"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11238"
                           xFract="0.78630141"
                           y3="3.56016"
                           yFract="0.7937714"
                           z3="7.87595"
                           zFract="0.34776461"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36973"
                           xFract="0.27323656"
                           y3="3.40557"
                           yFract="0.7593041"
                           z3="9.9665"
                           zFract="0.45450532"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99927"
                           xFract="0.94456023"
                           y3="1.93831"
                           yFract="0.43216458"
                           z3="9.48528"
                           zFract="0.42667891"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57097"
                           xFract="0.68911729"
                           y3="0.0113"
                           yFract="0.00251944"
                           z3="11.99448"
                           zFract="0.55521187"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43045"
                           xFract="0.56702079"
                           y3="4.3475"
                           yFract="0.96931632"
                           z3="12.27565"
                           zFract="0.55586144"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.157">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07201"
                           xFract="0.14097097"
                           y3="0.59678"
                           yFract="0.13305776"
                           z3="5.36819"
                           zFract="0.24901797"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3664"
                           xFract="0.1407833"
                           y3="2.85165"
                           yFract="0.63580239"
                           z3="5.52822"
                           zFract="0.24906246"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65567"
                           xFract="0.64018989"
                           y3="0.59928"
                           yFract="0.13361515"
                           z3="5.54952"
                           zFract="0.25010825"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9352"
                           xFract="0.63710713"
                           y3="2.85435"
                           yFract="0.63640438"
                           z3="5.68379"
                           zFract="0.24898071"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28325"
                           xFract="0.30226983"
                           y3="1.25289"
                           yFract="0.2793437"
                           z3="7.55334"
                           zFract="0.34745608"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52379"
                           xFract="0.29037085"
                           y3="3.51947"
                           yFract="0.78469918"
                           z3="7.75875"
                           zFract="0.34977604"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77956"
                           xFract="0.78486689"
                           y3="1.2530"
                           yFract="0.27936822"
                           z3="7.69384"
                           zFract="0.34687728"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11258"
                           xFract="0.7862901"
                           y3="3.56061"
                           yFract="0.79387174"
                           z3="7.87568"
                           zFract="0.34775055"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36945"
                           xFract="0.27324018"
                           y3="3.40505"
                           yFract="0.75918816"
                           z3="9.96572"
                           zFract="0.45447022"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9990"
                           xFract="0.94460022"
                           y3="1.93748"
                           yFract="0.43197952"
                           z3="9.48652"
                           zFract="0.42673954"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57177"
                           xFract="0.68928972"
                           y3="0.01114"
                           yFract="0.00248377"
                           z3="11.99448"
                           zFract="0.55520983"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42966"
                           xFract="0.56696024"
                           y3="4.34667"
                           yFract="0.96913126"
                           z3="12.27572"
                           zFract="0.5558684"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.158">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07193"
                           xFract="0.1409655"
                           y3="0.59669"
                           yFract="0.13303769"
                           z3="5.36814"
                           zFract="0.249016"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3665"
                           xFract="0.1407993"
                           y3="2.85168"
                           yFract="0.63580908"
                           z3="5.52825"
                           zFract="0.24906354"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65557"
                           xFract="0.64015501"
                           y3="0.59942"
                           yFract="0.13364637"
                           z3="5.54969"
                           zFract="0.25011632"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93516"
                           xFract="0.63710162"
                           y3="2.85433"
                           yFract="0.63639992"
                           z3="5.68381"
                           zFract="0.2489818"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28284"
                           xFract="0.30218835"
                           y3="1.25291"
                           yFract="0.27934816"
                           z3="7.55332"
                           zFract="0.34745628"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52374"
                           xFract="0.29036007"
                           y3="3.51948"
                           yFract="0.78470141"
                           z3="7.7584"
                           zFract="0.34975967"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77967"
                           xFract="0.78490149"
                           y3="1.25288"
                           yFract="0.27934147"
                           z3="7.69389"
                           zFract="0.34687952"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11251"
                           xFract="0.78628656"
                           y3="3.56052"
                           yFract="0.79385167"
                           z3="7.87574"
                           zFract="0.34775373"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36953"
                           xFract="0.27323788"
                           y3="3.40521"
                           yFract="0.75922383"
                           z3="9.96596"
                           zFract="0.45448104"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99909"
                           xFract="0.94458652"
                           y3="1.93776"
                           yFract="0.43204195"
                           z3="9.48616"
                           zFract="0.42672184"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57198"
                           xFract="0.68931255"
                           y3="0.0113"
                           yFract="0.00251944"
                           z3="11.9945"
                           zFract="0.5552099"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42946"
                           xFract="0.56690269"
                           y3="4.34684"
                           yFract="0.96916916"
                           z3="12.27567"
                           zFract="0.55586634"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.159">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07171"
                           xFract="0.14095407"
                           y3="0.59641"
                           yFract="0.13297526"
                           z3="5.36799"
                           zFract="0.24901003"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36678"
                           xFract="0.14084122"
                           y3="2.85179"
                           yFract="0.6358336"
                           z3="5.52833"
                           zFract="0.24906632"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65526"
                           xFract="0.64004621"
                           y3="0.59986"
                           yFract="0.13374447"
                           z3="5.55023"
                           zFract="0.25014194"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93506"
                           xFract="0.63709006"
                           y3="2.85426"
                           yFract="0.63638431"
                           z3="5.68388"
                           zFract="0.24898551"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28163"
                           xFract="0.30194776"
                           y3="1.25297"
                           yFract="0.27936153"
                           z3="7.55324"
                           zFract="0.3474559"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52361"
                           xFract="0.29033272"
                           y3="3.5195"
                           yFract="0.78470587"
                           z3="7.75734"
                           zFract="0.34971003"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78002"
                           xFract="0.78501025"
                           y3="1.25251"
                           yFract="0.27925897"
                           z3="7.69404"
                           zFract="0.3468862"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1123"
                           xFract="0.78627817"
                           y3="3.56023"
                           yFract="0.79378701"
                           z3="7.87593"
                           zFract="0.34776378"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36977"
                           xFract="0.27322875"
                           y3="3.40571"
                           yFract="0.75933531"
                           z3="9.96667"
                           zFract="0.45451299"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99935"
                           xFract="0.94454571"
                           y3="1.93858"
                           yFract="0.43222478"
                           z3="9.48509"
                           zFract="0.42666927"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57263"
                           xFract="0.68938712"
                           y3="0.01176"
                           yFract="0.002622"
                           z3="11.99456"
                           zFract="0.55521008"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42884"
                           xFract="0.56672286"
                           y3="4.34738"
                           yFract="0.96928956"
                           z3="12.27552"
                           zFract="0.55586015"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.160">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07165"
                           xFract="0.14094913"
                           y3="0.59635"
                           yFract="0.13296188"
                           z3="5.36795"
                           zFract="0.24900841"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36684"
                           xFract="0.14084948"
                           y3="2.85182"
                           yFract="0.63584029"
                           z3="5.52835"
                           zFract="0.24906704"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6552"
                           xFract="0.6400235"
                           y3="0.59996"
                           yFract="0.13376677"
                           z3="5.55035"
                           zFract="0.25014761"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93504"
                           xFract="0.63708842"
                           y3="2.85424"
                           yFract="0.63637985"
                           z3="5.6839"
                           zFract="0.24898654"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28135"
                           xFract="0.3018914"
                           y3="1.25299"
                           yFract="0.27936599"
                           z3="7.55323"
                           zFract="0.34745621"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52358"
                           xFract="0.29032581"
                           y3="3.51951"
                           yFract="0.7847081"
                           z3="7.7571"
                           zFract="0.34969879"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7801"
                           xFract="0.7850346"
                           y3="1.25243"
                           yFract="0.27924114"
                           z3="7.69408"
                           zFract="0.34688799"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11225"
                           xFract="0.78627517"
                           y3="3.56017"
                           yFract="0.79377363"
                           z3="7.87597"
                           zFract="0.34776591"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36982"
                           xFract="0.2732262"
                           y3="3.40582"
                           yFract="0.75935984"
                           z3="9.96683"
                           zFract="0.4545202"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99941"
                           xFract="0.94453621"
                           y3="1.93877"
                           yFract="0.43226714"
                           z3="9.48484"
                           zFract="0.42665699"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57278"
                           xFract="0.68940502"
                           y3="0.01186"
                           yFract="0.0026443"
                           z3="11.99457"
                           zFract="0.55520996"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4287"
                           xFract="0.56668135"
                           y3="4.34751"
                           yFract="0.96931855"
                           z3="12.27548"
                           zFract="0.55585845"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.161">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07157"
                           xFract="0.14093811"
                           y3="0.59631"
                           yFract="0.13295296"
                           z3="5.36786"
                           zFract="0.24900447"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36684"
                           xFract="0.14084615"
                           y3="2.85185"
                           yFract="0.63584698"
                           z3="5.52835"
                           zFract="0.24906699"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65508"
                           xFract="0.63999031"
                           y3="0.60005"
                           yFract="0.13378683"
                           z3="5.55054"
                           zFract="0.25015676"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93507"
                           xFract="0.63709755"
                           y3="2.85421"
                           yFract="0.63637316"
                           z3="5.68389"
                           zFract="0.24898604"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28119"
                           xFract="0.30187158"
                           y3="1.25289"
                           yFract="0.2793437"
                           z3="7.5531"
                           zFract="0.34745071"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52353"
                           xFract="0.29032503"
                           y3="3.51943"
                           yFract="0.78469026"
                           z3="7.75702"
                           zFract="0.34969529"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77997"
                           xFract="0.78502946"
                           y3="1.25225"
                           yFract="0.279201"
                           z3="7.69404"
                           zFract="0.34688678"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11218"
                           xFract="0.78624609"
                           y3="3.56031"
                           yFract="0.79380485"
                           z3="7.87589"
                           zFract="0.34776211"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36988"
                           xFract="0.27322003"
                           y3="3.40598"
                           yFract="0.75939551"
                           z3="9.96682"
                           zFract="0.45451929"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99944"
                           xFract="0.9445198"
                           y3="1.93897"
                           yFract="0.43231173"
                           z3="9.48485"
                           zFract="0.42665704"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57281"
                           xFract="0.6893986"
                           y3="0.01197"
                           yFract="0.00266882"
                           z3="11.99458"
                           zFract="0.55521016"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4287"
                           xFract="0.56666025"
                           y3="4.3477"
                           yFract="0.96936091"
                           z3="12.27544"
                           zFract="0.55585625"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.162">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07132"
                           xFract="0.1409031"
                           y3="0.59619"
                           yFract="0.13292621"
                           z3="5.36756"
                           zFract="0.24899125"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36685"
                           xFract="0.1408392"
                           y3="2.85193"
                           yFract="0.63586482"
                           z3="5.52834"
                           zFract="0.24906635"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65474"
                           xFract="0.63989237"
                           y3="0.60034"
                           yFract="0.13385149"
                           z3="5.55111"
                           zFract="0.25018413"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93518"
                           xFract="0.63712992"
                           y3="2.85411"
                           yFract="0.63635087"
                           z3="5.68388"
                           zFract="0.24898541"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28071"
                           xFract="0.30181099"
                           y3="1.2526"
                           yFract="0.27927904"
                           z3="7.55272"
                           zFract="0.34743466"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52341"
                           xFract="0.29032737"
                           y3="3.5192"
                           yFract="0.78463898"
                           z3="7.75678"
                           zFract="0.34968471"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77958"
                           xFract="0.78501403"
                           y3="1.25171"
                           yFract="0.2790806"
                           z3="7.69392"
                           zFract="0.34688315"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11198"
                           xFract="0.78615966"
                           y3="3.56074"
                           yFract="0.79390072"
                           z3="7.87565"
                           zFract="0.34775065"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37006"
                           xFract="0.27320151"
                           y3="3.40646"
                           yFract="0.75950253"
                           z3="9.96679"
                           zFract="0.45451655"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99955"
                           xFract="0.94447665"
                           y3="1.93955"
                           yFract="0.43244105"
                           z3="9.48487"
                           zFract="0.4266567"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57289"
                           xFract="0.68937853"
                           y3="0.01229"
                           yFract="0.00274017"
                           z3="11.9946"
                           zFract="0.55521033"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42869"
                           xFract="0.56659279"
                           y3="4.34829"
                           yFract="0.96949246"
                           z3="12.27532"
                           zFract="0.55584964"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.163">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07083"
                           xFract="0.14083503"
                           y3="0.59595"
                           yFract="0.1328727"
                           z3="5.36696"
                           zFract="0.24896477"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36686"
                           xFract="0.14082114"
                           y3="2.85211"
                           yFract="0.63590495"
                           z3="5.52833"
                           zFract="0.24906555"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65407"
                           xFract="0.63969842"
                           y3="0.60092"
                           yFract="0.13398081"
                           z3="5.55226"
                           zFract="0.25023932"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9354"
                           xFract="0.63719578"
                           y3="2.8539"
                           yFract="0.63630405"
                           z3="5.68385"
                           zFract="0.24898372"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27974"
                           xFract="0.30168676"
                           y3="1.25203"
                           yFract="0.27915195"
                           z3="7.55195"
                           zFract="0.3474021"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52315"
                           xFract="0.29032708"
                           y3="3.51875"
                           yFract="0.78453865"
                           z3="7.75629"
                           zFract="0.3496631"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77881"
                           xFract="0.78498511"
                           y3="1.25063"
                           yFract="0.27883981"
                           z3="7.69367"
                           zFract="0.34687539"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11157"
                           xFract="0.78598377"
                           y3="3.56161"
                           yFract="0.7940947"
                           z3="7.87517"
                           zFract="0.34772775"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37042"
                           xFract="0.2731656"
                           y3="3.40741"
                           yFract="0.75971434"
                           z3="9.96674"
                           zFract="0.45451157"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99975"
                           xFract="0.94438648"
                           y3="1.94071"
                           yFract="0.43269968"
                           z3="9.4849"
                           zFract="0.4266556"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57307"
                           xFract="0.68934336"
                           y3="0.01292"
                           yFract="0.00288064"
                           z3="11.99463"
                           zFract="0.55521018"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42868"
                           xFract="0.56645869"
                           y3="4.34948"
                           yFract="0.96975778"
                           z3="12.27508"
                           zFract="0.55583636"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.164">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06984"
                           xFract="0.14069805"
                           y3="0.59546"
                           yFract="0.13276345"
                           z3="5.36578"
                           zFract="0.24891281"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36688"
                           xFract="0.14078503"
                           y3="2.85247"
                           yFract="0.63598521"
                           z3="5.5283"
                           zFract="0.24906348"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65271"
                           xFract="0.63930777"
                           y3="0.60207"
                           yFract="0.13423721"
                           z3="5.55456"
                           zFract="0.25034977"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93583"
                           xFract="0.63732444"
                           y3="2.85349"
                           yFract="0.63621263"
                           z3="5.6838"
                           zFract="0.2489808"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27781"
                           xFract="0.30144136"
                           y3="1.25088"
                           yFract="0.27889555"
                           z3="7.55041"
                           zFract="0.34733698"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52265"
                           xFract="0.2903326"
                           y3="3.51783"
                           yFract="0.78433353"
                           z3="7.75532"
                           zFract="0.34962035"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77726"
                           xFract="0.78492535"
                           y3="1.24847"
                           yFract="0.27835822"
                           z3="7.69318"
                           zFract="0.34686036"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11076"
                           xFract="0.78563615"
                           y3="3.56333"
                           yFract="0.79447819"
                           z3="7.8742"
                           zFract="0.34768148"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37115"
                           xFract="0.27309461"
                           y3="3.40932"
                           yFract="0.7601402"
                           z3="9.96663"
                           zFract="0.45450109"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="6.00015"
                           xFract="0.94420615"
                           y3="1.94303"
                           yFract="0.43321695"
                           z3="9.48496"
                           zFract="0.4266534"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57342"
                           xFract="0.68927108"
                           y3="0.01418"
                           yFract="0.00316157"
                           z3="11.9947"
                           zFract="0.55521036"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42865"
                           xFract="0.56619079"
                           y3="4.35184"
                           yFract="0.97028396"
                           z3="12.27459"
                           zFract="0.5558094"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.165">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07053"
                           xFract="0.14079369"
                           y3="0.5958"
                           yFract="0.13283926"
                           z3="5.36661"
                           zFract="0.24894938"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36686"
                           xFract="0.14080893"
                           y3="2.85222"
                           yFract="0.63592947"
                           z3="5.52832"
                           zFract="0.2490649"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65366"
                           xFract="0.6395814"
                           y3="0.60126"
                           yFract="0.13405661"
                           z3="5.55295"
                           zFract="0.25027247"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93553"
                           xFract="0.63723424"
                           y3="2.85378"
                           yFract="0.63627729"
                           z3="5.68384"
                           zFract="0.24898307"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27916"
                           xFract="0.30161239"
                           y3="1.25169"
                           yFract="0.27907615"
                           z3="7.55149"
                           zFract="0.34738266"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5230"
                           xFract="0.29032918"
                           y3="3.51847"
                           yFract="0.78447622"
                           z3="7.7560"
                           zFract="0.34965033"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77834"
                           xFract="0.78496644"
                           y3="1.24998"
                           yFract="0.27869488"
                           z3="7.69353"
                           zFract="0.34687123"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11133"
                           xFract="0.78588073"
                           y3="3.56212"
                           yFract="0.7942084"
                           z3="7.87488"
                           zFract="0.34771392"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37064"
                           xFract="0.27314483"
                           y3="3.40798"
                           yFract="0.75984143"
                           z3="9.96671"
                           zFract="0.45450857"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99987"
                           xFract="0.94433305"
                           y3="1.9414"
                           yFract="0.43285352"
                           z3="9.48491"
                           zFract="0.42665457"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57317"
                           xFract="0.68932049"
                           y3="0.0133"
                           yFract="0.00296536"
                           z3="11.99465"
                           zFract="0.5552102"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42867"
                           xFract="0.56637902"
                           y3="4.35018"
                           yFract="0.96991385"
                           z3="12.27493"
                           zFract="0.55582815"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.166">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0703"
                           xFract="0.14075367"
                           y3="0.59576"
                           yFract="0.13283034"
                           z3="5.36635"
                           zFract="0.24893786"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36674"
                           xFract="0.14077573"
                           y3="2.85231"
                           yFract="0.63594954"
                           z3="5.52824"
                           zFract="0.24906132"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65335"
                           xFract="0.63950258"
                           y3="0.60143"
                           yFract="0.13409452"
                           z3="5.55302"
                           zFract="0.25027638"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93565"
                           xFract="0.63726632"
                           y3="2.8537"
                           yFract="0.63625945"
                           z3="5.68379"
                           zFract="0.2489805"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27867"
                           xFract="0.30152988"
                           y3="1.25158"
                           yFract="0.27905162"
                           z3="7.55131"
                           zFract="0.34737577"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52286"
                           xFract="0.2903421"
                           y3="3.51811"
                           yFract="0.78439596"
                           z3="7.75605"
                           zFract="0.34965369"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77816"
                           xFract="0.78495163"
                           y3="1.2498"
                           yFract="0.27865475"
                           z3="7.69376"
                           zFract="0.34688289"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11109"
                           xFract="0.78582989"
                           y3="3.56216"
                           yFract="0.79421732"
                           z3="7.87473"
                           zFract="0.34770747"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3708"
                           xFract="0.27312134"
                           y3="3.40847"
                           yFract="0.75995068"
                           z3="9.96636"
                           zFract="0.45449079"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99977"
                           xFract="0.94426041"
                           y3="1.94188"
                           yFract="0.43296055"
                           z3="9.48478"
                           zFract="0.42664793"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57302"
                           xFract="0.6892615"
                           y3="0.01357"
                           yFract="0.00302556"
                           z3="11.99465"
                           zFract="0.55521018"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42893"
                           xFract="0.56635598"
                           y3="4.35084"
                           yFract="0.970061"
                           z3="12.27482"
                           zFract="0.55582111"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.167">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06972"
                           xFract="0.14065375"
                           y3="0.59565"
                           yFract="0.13280581"
                           z3="5.36569"
                           zFract="0.24890859"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36642"
                           xFract="0.14068721"
                           y3="2.85255"
                           yFract="0.63600305"
                           z3="5.52805"
                           zFract="0.24905289"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65258"
                           xFract="0.63930596"
                           y3="0.60186"
                           yFract="0.13419039"
                           z3="5.55321"
                           zFract="0.25028684"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93598"
                           xFract="0.63735122"
                           y3="2.85351"
                           yFract="0.63621709"
                           z3="5.68366"
                           zFract="0.24897374"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27744"
                           xFract="0.30132096"
                           y3="1.25132"
                           yFract="0.27899365"
                           z3="7.55085"
                           zFract="0.34735806"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52249"
                           xFract="0.29037163"
                           y3="3.5172"
                           yFract="0.78419307"
                           z3="7.75618"
                           zFract="0.34966241"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7777"
                           xFract="0.78491157"
                           y3="1.24936"
                           yFract="0.27855665"
                           z3="7.69435"
                           zFract="0.34691277"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11048"
                           xFract="0.78570308"
                           y3="3.56224"
                           yFract="0.79423516"
                           z3="7.87437"
                           zFract="0.34769212"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37118"
                           xFract="0.27305931"
                           y3="3.40969"
                           yFract="0.76022269"
                           z3="9.96548"
                           zFract="0.45444616"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99952"
                           xFract="0.94407769"
                           y3="1.94309"
                           yFract="0.43323033"
                           z3="9.48445"
                           zFract="0.42663107"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57263"
                           xFract="0.68911058"
                           y3="0.01425"
                           yFract="0.00317717"
                           z3="11.99465"
                           zFract="0.55521017"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42959"
                           xFract="0.56630144"
                           y3="4.35248"
                           yFract="0.97042666"
                           z3="12.27453"
                           zFract="0.55580279"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.168">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06959"
                           xFract="0.14063084"
                           y3="0.59563"
                           yFract="0.13280135"
                           z3="5.36557"
                           zFract="0.24890335"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36634"
                           xFract="0.14066619"
                           y3="2.8526"
                           yFract="0.6360142"
                           z3="5.5280"
                           zFract="0.24905068"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65242"
                           xFract="0.63926615"
                           y3="0.60194"
                           yFract="0.13420823"
                           z3="5.55319"
                           zFract="0.25028623"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93604"
                           xFract="0.63736726"
                           y3="2.85347"
                           yFract="0.63620817"
                           z3="5.68363"
                           zFract="0.24897221"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27716"
                           xFract="0.30127127"
                           y3="1.25128"
                           yFract="0.27898473"
                           z3="7.55076"
                           zFract="0.34735469"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5224"
                           xFract="0.29037867"
                           y3="3.51698"
                           yFract="0.78414401"
                           z3="7.7562"
                           zFract="0.34966398"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77761"
                           xFract="0.78490083"
                           y3="1.2493"
                           yFract="0.27854327"
                           z3="7.69452"
                           zFract="0.34692115"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11034"
                           xFract="0.78567823"
                           y3="3.56222"
                           yFract="0.7942307"
                           z3="7.87429"
                           zFract="0.34768879"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37127"
                           xFract="0.2730445"
                           y3="3.40998"
                           yFract="0.76028735"
                           z3="9.96528"
                           zFract="0.45443599"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99944"
                           xFract="0.94403446"
                           y3="1.94334"
                           yFract="0.43328607"
                           z3="9.48438"
                           zFract="0.42662758"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57274"
                           xFract="0.68910852"
                           y3="0.01446"
                           yFract="0.00322399"
                           z3="11.99466"
                           zFract="0.55520997"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42954"
                           xFract="0.5662529"
                           y3="4.35283"
                           yFract="0.97050469"
                           z3="12.27444"
                           zFract="0.55579811"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.169">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06918"
                           xFract="0.14055713"
                           y3="0.59558"
                           yFract="0.1327902"
                           z3="5.36518"
                           zFract="0.24888622"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36609"
                           xFract="0.14059898"
                           y3="2.85277"
                           yFract="0.6360521"
                           z3="5.52785"
                           zFract="0.24904404"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65194"
                           xFract="0.6391478"
                           y3="0.60217"
                           yFract="0.13425951"
                           z3="5.5531"
                           zFract="0.25028298"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93621"
                           xFract="0.63741346"
                           y3="2.85335"
                           yFract="0.63618142"
                           z3="5.68354"
                           zFract="0.24896768"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27633"
                           xFract="0.30112524"
                           y3="1.25115"
                           yFract="0.27895575"
                           z3="7.55051"
                           zFract="0.34734552"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52212"
                           xFract="0.29039561"
                           y3="3.51634"
                           yFract="0.78400132"
                           z3="7.75623"
                           zFract="0.34966727"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77735"
                           xFract="0.78487167"
                           y3="1.24911"
                           yFract="0.27850091"
                           z3="7.69502"
                           zFract="0.34694579"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10992"
                           xFract="0.78560481"
                           y3="3.56215"
                           yFract="0.79421509"
                           z3="7.87405"
                           zFract="0.3476788"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37152"
                           xFract="0.2729951"
                           y3="3.41086"
                           yFract="0.76048355"
                           z3="9.96469"
                           zFract="0.45440598"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99922"
                           xFract="0.94390974"
                           y3="1.94408"
                           yFract="0.43345106"
                           z3="9.48418"
                           zFract="0.42661755"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57309"
                           xFract="0.68910733"
                           y3="0.01508"
                           yFract="0.00336223"
                           z3="11.99468"
                           zFract="0.55520887"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42939"
                           xFract="0.56610839"
                           y3="4.35387"
                           yFract="0.97073657"
                           z3="12.2742"
                           zFract="0.55578549"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.170">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06838"
                           xFract="0.14041468"
                           y3="0.59547"
                           yFract="0.13276568"
                           z3="5.36441"
                           zFract="0.24885241"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36559"
                           xFract="0.14046677"
                           y3="2.85309"
                           yFract="0.63612345"
                           z3="5.52755"
                           zFract="0.24903081"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65098"
                           xFract="0.63891223"
                           y3="0.60262"
                           yFract="0.13435984"
                           z3="5.55294"
                           zFract="0.25027746"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93656"
                           xFract="0.63750778"
                           y3="2.85311"
                           yFract="0.63612791"
                           z3="5.68336"
                           zFract="0.24895858"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27466"
                           xFract="0.30083015"
                           y3="1.2509"
                           yFract="0.27890001"
                           z3="7.54999"
                           zFract="0.34732624"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52157"
                           xFract="0.29043144"
                           y3="3.51506"
                           yFract="0.78371593"
                           z3="7.7563"
                           zFract="0.3496743"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77683"
                           xFract="0.78481112"
                           y3="1.24875"
                           yFract="0.27842064"
                           z3="7.69602"
                           zFract="0.34699504"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10909"
                           xFract="0.78545767"
                           y3="3.56203"
                           yFract="0.79418834"
                           z3="7.87357"
                           zFract="0.34765877"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37203"
                           xFract="0.27289712"
                           y3="3.41263"
                           yFract="0.76087819"
                           z3="9.96351"
                           zFract="0.45434591"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99876"
                           xFract="0.94365754"
                           y3="1.94555"
                           yFract="0.43377881"
                           z3="9.48378"
                           zFract="0.42659757"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57377"
                           xFract="0.68910219"
                           y3="0.01631"
                           yFract="0.00363647"
                           z3="11.99473"
                           zFract="0.55520721"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42908"
                           xFract="0.56581745"
                           y3="4.35595"
                           yFract="0.97120032"
                           z3="12.27372"
                           zFract="0.55576028"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.171">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06825"
                           xFract="0.14039177"
                           y3="0.59545"
                           yFract="0.13276122"
                           z3="5.36444"
                           zFract="0.24885423"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3655"
                           xFract="0.14044604"
                           y3="2.85312"
                           yFract="0.63613014"
                           z3="5.52751"
                           zFract="0.24902913"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6509"
                           xFract="0.63889565"
                           y3="0.60263"
                           yFract="0.13436207"
                           z3="5.55278"
                           zFract="0.25027013"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93648"
                           xFract="0.63749342"
                           y3="2.8531"
                           yFract="0.63612568"
                           z3="5.68335"
                           zFract="0.24895836"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27452"
                           xFract="0.30080753"
                           y3="1.25086"
                           yFract="0.27889109"
                           z3="7.5499"
                           zFract="0.34732246"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52145"
                           xFract="0.29042268"
                           y3="3.51493"
                           yFract="0.78368695"
                           z3="7.75604"
                           zFract="0.3496626"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77671"
                           xFract="0.78479236"
                           y3="1.24871"
                           yFract="0.27841173"
                           z3="7.69614"
                           zFract="0.34700111"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10899"
                           xFract="0.78543834"
                           y3="3.56203"
                           yFract="0.79418834"
                           z3="7.87345"
                           zFract="0.3476534"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37203"
                           xFract="0.2728638"
                           y3="3.41293"
                           yFract="0.76094508"
                           z3="9.96349"
                           zFract="0.45434447"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99871"
                           xFract="0.94363455"
                           y3="1.94567"
                           yFract="0.43380556"
                           z3="9.48391"
                           zFract="0.42660364"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57384"
                           xFract="0.6890924"
                           y3="0.01652"
                           yFract="0.00368329"
                           z3="11.99473"
                           zFract="0.55520666"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42907"
                           xFract="0.56577331"
                           y3="4.35633"
                           yFract="0.97128505"
                           z3="12.27364"
                           zFract="0.5557559"/>
                  </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"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
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                     <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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.172">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06788"
                           xFract="0.14032579"
                           y3="0.5954"
                           yFract="0.13275007"
                           z3="5.36452"
                           zFract="0.24885916"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36524"
                           xFract="0.14038467"
                           y3="2.85322"
                           yFract="0.63615243"
                           z3="5.5274"
                           zFract="0.24902453"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65067"
                           xFract="0.63884785"
                           y3="0.60266"
                           yFract="0.13436876"
                           z3="5.55231"
                           zFract="0.25024858"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93626"
                           xFract="0.63745644"
                           y3="2.85305"
                           yFract="0.63611453"
                           z3="5.68331"
                           zFract="0.24895719"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27411"
                           xFract="0.30074381"
                           y3="1.25072"
                           yFract="0.27885987"
                           z3="7.54965"
                           zFract="0.34731209"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5211"
                           xFract="0.29040055"
                           y3="3.51452"
                           yFract="0.78359553"
                           z3="7.75524"
                           zFract="0.34962658"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77635"
                           xFract="0.78473387"
                           y3="1.24861"
                           yFract="0.27838943"
                           z3="7.69649"
                           zFract="0.34701882"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10869"
                           xFract="0.78537812"
                           y3="3.56205"
                           yFract="0.7941928"
                           z3="7.87308"
                           zFract="0.34763678"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37206"
                           xFract="0.27276742"
                           y3="3.41385"
                           yFract="0.7611502"
                           z3="9.96342"
                           zFract="0.45433955"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99856"
                           xFract="0.94356557"
                           y3="1.94603"
                           yFract="0.43388583"
                           z3="9.4843"
                           zFract="0.42662186"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57405"
                           xFract="0.68906303"
                           y3="0.01715"
                           yFract="0.00382375"
                           z3="11.99474"
                           zFract="0.55520547"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42904"
                           xFract="0.56564312"
                           y3="4.35745"
                           yFract="0.97153476"
                           z3="12.27339"
                           zFract="0.55574233"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.173">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06712"
                           xFract="0.14018997"
                           y3="0.5953"
                           yFract="0.13272778"
                           z3="5.3647"
                           zFract="0.24887"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36472"
                           xFract="0.14026304"
                           y3="2.85341"
                           yFract="0.6361948"
                           z3="5.52717"
                           zFract="0.24901486"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65021"
                           xFract="0.63875337"
                           y3="0.60271"
                           yFract="0.13437991"
                           z3="5.55137"
                           zFract="0.2502055"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93581"
                           xFract="0.63737944"
                           y3="2.85296"
                           yFract="0.63609446"
                           z3="5.68322"
                           zFract="0.2489544"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27328"
                           xFract="0.30061222"
                           y3="1.25046"
                           yFract="0.2788019"
                           z3="7.54915"
                           zFract="0.34729135"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52038"
                           xFract="0.29035243"
                           y3="3.5137"
                           yFract="0.78341271"
                           z3="7.75364"
                           zFract="0.34955458"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77561"
                           xFract="0.78461302"
                           y3="1.24841"
                           yFract="0.27834484"
                           z3="7.69719"
                           zFract="0.34705429"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10808"
                           xFract="0.78525575"
                           y3="3.56209"
                           yFract="0.79420172"
                           z3="7.87235"
                           zFract="0.34760406"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3721"
                           xFract="0.2725708"
                           y3="3.41569"
                           yFract="0.76156045"
                           z3="9.9633"
                           zFract="0.4543307"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99824"
                           xFract="0.94342374"
                           y3="1.94675"
                           yFract="0.43404636"
                           z3="9.48507"
                           zFract="0.42665788"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57448"
                           xFract="0.68900622"
                           y3="0.01841"
                           yFract="0.00410468"
                           z3="11.99475"
                           zFract="0.5552026"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42897"
                           xFract="0.5653797"
                           y3="4.3597"
                           yFract="0.97203642"
                           z3="12.27288"
                           zFract="0.55571473"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.174">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06562"
                           xFract="0.13992441"
                           y3="0.59508"
                           yFract="0.13267872"
                           z3="5.36506"
                           zFract="0.24889167"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36367"
                           xFract="0.14001673"
                           y3="2.8538"
                           yFract="0.63628175"
                           z3="5.52672"
                           zFract="0.24899603"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64928"
                           xFract="0.63856136"
                           y3="0.60282"
                           yFract="0.13440443"
                           z3="5.54948"
                           zFract="0.25011889"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93491"
                           xFract="0.63722543"
                           y3="2.85278"
                           yFract="0.63605433"
                           z3="5.68306"
                           zFract="0.24894975"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27164"
                           xFract="0.30035514"
                           y3="1.24992"
                           yFract="0.27868151"
                           z3="7.54813"
                           zFract="0.34724889"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51896"
                           xFract="0.29025893"
                           y3="3.51207"
                           yFract="0.78304928"
                           z3="7.75045"
                           zFract="0.349411"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77415"
                           xFract="0.78437629"
                           y3="1.2480"
                           yFract="0.27825342"
                           z3="7.6986"
                           zFract="0.34712567"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10687"
                           xFract="0.78501404"
                           y3="3.56216"
                           yFract="0.79421732"
                           z3="7.87088"
                           zFract="0.34753812"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37219"
                           xFract="0.2721806"
                           y3="3.41936"
                           yFract="0.76237871"
                           z3="9.96306"
                           zFract="0.454313"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99762"
                           xFract="0.94314506"
                           y3="1.94818"
                           yFract="0.43436519"
                           z3="9.48662"
                           zFract="0.42673037"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57532"
                           xFract="0.68888874"
                           y3="0.02093"
                           yFract="0.00466654"
                           z3="11.99478"
                           zFract="0.55519738"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42883"
                           xFract="0.56485175"
                           y3="4.36421"
                           yFract="0.97304197"
                           z3="12.27187"
                           zFract="0.55565998"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.175">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06639"
                           xFract="0.14006105"
                           y3="0.59519"
                           yFract="0.13270325"
                           z3="5.36487"
                           zFract="0.24888031"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36421"
                           xFract="0.14014334"
                           y3="2.8536"
                           yFract="0.63623716"
                           z3="5.52695"
                           zFract="0.24900565"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64976"
                           xFract="0.63866082"
                           y3="0.60276"
                           yFract="0.13439105"
                           z3="5.55045"
                           zFract="0.25016334"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93537"
                           xFract="0.63730326"
                           y3="2.85288"
                           yFract="0.63607663"
                           z3="5.68314"
                           zFract="0.24895203"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27248"
                           xFract="0.30048644"
                           y3="1.2502"
                           yFract="0.27874394"
                           z3="7.54866"
                           zFract="0.34727099"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51969"
                           xFract="0.29030677"
                           y3="3.51291"
                           yFract="0.78323657"
                           z3="7.75209"
                           zFract="0.34948481"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77491"
                           xFract="0.7844999"
                           y3="1.24821"
                           yFract="0.27830025"
                           z3="7.69788"
                           zFract="0.34708918"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1075"
                           xFract="0.78514028"
                           y3="3.56212"
                           yFract="0.7942084"
                           z3="7.87164"
                           zFract="0.3475722"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37215"
                           xFract="0.27238278"
                           y3="3.41747"
                           yFract="0.76195732"
                           z3="9.96319"
                           zFract="0.4543224"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99794"
                           xFract="0.94328911"
                           y3="1.94744"
                           yFract="0.4342002"
                           z3="9.48582"
                           zFract="0.42669296"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57489"
                           xFract="0.68894888"
                           y3="0.01964"
                           yFract="0.00437892"
                           z3="11.99477"
                           zFract="0.5552003"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4289"
                           xFract="0.56512294"
                           y3="4.36189"
                           yFract="0.9725247"
                           z3="12.27239"
                           zFract="0.55568817"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.176">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="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="0.14001354"
                           y3="0.5952"
                           yFract="0.13270548"
                           z3="5.3650"
                           zFract="0.24888711"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3640"
                           xFract="0.14010385"
                           y3="2.85359"
                           yFract="0.63623493"
                           z3="5.52683"
                           zFract="0.24900061"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64963"
                           xFract="0.63863235"
                           y3="0.60279"
                           yFract="0.13439774"
                           z3="5.55018"
                           zFract="0.25015094"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93511"
                           xFract="0.63725855"
                           y3="2.85283"
                           yFract="0.63606548"
                           z3="5.6831"
                           zFract="0.24895098"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27221"
                           xFract="0.30044534"
                           y3="1.2501"
                           yFract="0.27872164"
                           z3="7.5486"
                           zFract="0.3472691"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51943"
                           xFract="0.29027538"
                           y3="3.51274"
                           yFract="0.78319867"
                           z3="7.75171"
                           zFract="0.34946793"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77469"
                           xFract="0.78446292"
                           y3="1.24816"
                           yFract="0.2782891"
                           z3="7.6981"
                           zFract="0.34710027"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10727"
                           xFract="0.78510137"
                           y3="3.56207"
                           yFract="0.79419726"
                           z3="7.87145"
                           zFract="0.34756399"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37211"
                           xFract="0.27231396"
                           y3="3.41802"
                           yFract="0.76207994"
                           z3="9.96298"
                           zFract="0.45431169"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99794"
                           xFract="0.94326245"
                           y3="1.94768"
                           yFract="0.43425371"
                           z3="9.48596"
                           zFract="0.42669916"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57466"
                           xFract="0.6888611"
                           y3="0.02003"
                           yFract="0.00446588"
                           z3="11.99475"
                           zFract="0.55519937"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42925"
                           xFract="0.56508954"
                           y3="4.3628"
                           yFract="0.9727276"
                           z3="12.27223"
                           zFract="0.55567809"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.177">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0658"
                           xFract="0.13994477"
                           y3="0.59521"
                           yFract="0.13270771"
                           z3="5.36517"
                           zFract="0.24889612"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3637"
                           xFract="0.14004585"
                           y3="2.85359"
                           yFract="0.63623493"
                           z3="5.52665"
                           zFract="0.24899299"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64945"
                           xFract="0.63859422"
                           y3="0.60282"
                           yFract="0.13440443"
                           z3="5.54981"
                           zFract="0.25013396"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93474"
                           xFract="0.63719479"
                           y3="2.85276"
                           yFract="0.63604987"
                           z3="5.68303"
                           zFract="0.24894886"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27183"
                           xFract="0.30038632"
                           y3="1.24997"
                           yFract="0.27869265"
                           z3="7.54851"
                           zFract="0.34726617"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51905"
                           xFract="0.29022746"
                           y3="3.51251"
                           yFract="0.78314739"
                           z3="7.75117"
                           zFract="0.34944395"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77439"
                           xFract="0.78441159"
                           y3="1.2481"
                           yFract="0.27827572"
                           z3="7.6984"
                           zFract="0.34711538"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10696"
                           xFract="0.78504921"
                           y3="3.5620"
                           yFract="0.79418165"
                           z3="7.87118"
                           zFract="0.34755227"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37206"
                           xFract="0.27221878"
                           y3="3.41879"
                           yFract="0.76225162"
                           z3="9.96269"
                           zFract="0.45429688"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99793"
                           xFract="0.94322387"
                           y3="1.94801"
                           yFract="0.43432729"
                           z3="9.48614"
                           zFract="0.42670713"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57434"
                           xFract="0.68873704"
                           y3="0.02059"
                           yFract="0.00459074"
                           z3="11.99473"
                           zFract="0.55519842"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42975"
                           xFract="0.56504294"
                           y3="4.36409"
                           yFract="0.97301521"
                           z3="12.2720"
                           zFract="0.55566365"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.178">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06551"
                           xFract="0.13988204"
                           y3="0.59527"
                           yFract="0.13272109"
                           z3="5.36537"
                           zFract="0.24890629"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36339"
                           xFract="0.13999591"
                           y3="2.8535"
                           yFract="0.63621486"
                           z3="5.52645"
                           zFract="0.2489846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64931"
                           xFract="0.63856494"
                           y3="0.60284"
                           yFract="0.13440889"
                           z3="5.5496"
                           zFract="0.25012443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93432"
                           xFract="0.63712248"
                           y3="2.85268"
                           yFract="0.63603203"
                           z3="5.68295"
                           zFract="0.24894644"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27152"
                           xFract="0.3003386"
                           y3="1.24986"
                           yFract="0.27866813"
                           z3="7.54856"
                           zFract="0.34726961"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51868"
                           xFract="0.29016482"
                           y3="3.51243"
                           yFract="0.78312955"
                           z3="7.75092"
                           zFract="0.34943336"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77416"
                           xFract="0.78437156"
                           y3="1.24806"
                           yFract="0.2782668"
                           z3="7.69866"
                           zFract="0.34712837"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10667"
                           xFract="0.78500759"
                           y3="3.56187"
                           yFract="0.79415266"
                           z3="7.87104"
                           zFract="0.34754673"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37194"
                           xFract="0.27212561"
                           y3="3.41942"
                           yFract="0.76239209"
                           z3="9.96223"
                           zFract="0.45427448"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99803"
                           xFract="0.94320766"
                           y3="1.94833"
                           yFract="0.43439863"
                           z3="9.48614"
                           zFract="0.4267063"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57443"
                           xFract="0.68868558"
                           y3="0.02121"
                           yFract="0.00472897"
                           z3="11.99473"
                           zFract="0.55519712"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42981"
                           xFract="0.56492792"
                           y3="4.36523"
                           yFract="0.97326939"
                           z3="12.27176"
                           zFract="0.55565026"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.179">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06464"
                           xFract="0.13969385"
                           y3="0.59545"
                           yFract="0.13276122"
                           z3="5.36596"
                           zFract="0.24893632"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36248"
                           xFract="0.13985108"
                           y3="2.85322"
                           yFract="0.63615243"
                           z3="5.52583"
                           zFract="0.24895846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64889"
                           xFract="0.63847596"
                           y3="0.60291"
                           yFract="0.1344245"
                           z3="5.54896"
                           zFract="0.25009535"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93307"
                           xFract="0.63690858"
                           y3="2.85243"
                           yFract="0.63597629"
                           z3="5.68271"
                           zFract="0.24893914"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27057"
                           xFract="0.30019381"
                           y3="1.24951"
                           yFract="0.27859009"
                           z3="7.54871"
                           zFract="0.34728001"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51759"
                           xFract="0.28998074"
                           y3="3.51219"
                           yFract="0.78307604"
                           z3="7.75014"
                           zFract="0.34940013"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77346"
                           xFract="0.78425067"
                           y3="1.24793"
                           yFract="0.27823782"
                           z3="7.69941"
                           zFract="0.34716597"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1058"
                           xFract="0.78488604"
                           y3="3.56145"
                           yFract="0.79405902"
                           z3="7.87059"
                           zFract="0.34752872"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37157"
                           xFract="0.27184528"
                           y3="3.4213"
                           yFract="0.76281125"
                           z3="9.96083"
                           zFract="0.4542064"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99832"
                           xFract="0.943156"
                           y3="1.9493"
                           yFract="0.4346149"
                           z3="9.48612"
                           zFract="0.4267029"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57471"
                           xFract="0.68853425"
                           y3="0.02306"
                           yFract="0.00514145"
                           z3="11.99472"
                           zFract="0.55519275"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4300"
                           xFract="0.56458371"
                           y3="4.36866"
                           yFract="0.97403414"
                           z3="12.27104"
                           zFract="0.55561004"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.180">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0629"
                           xFract="0.13931859"
                           y3="0.5958"
                           yFract="0.13283926"
                           z3="5.36714"
                           zFract="0.24899639"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36064"
                           xFract="0.13955533"
                           y3="2.85268"
                           yFract="0.63603203"
                           z3="5.52461"
                           zFract="0.24890715"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64806"
                           xFract="0.63830106"
                           y3="0.60304"
                           yFract="0.13445348"
                           z3="5.54768"
                           zFract="0.25003718"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93055"
                           xFract="0.63647692"
                           y3="2.85193"
                           yFract="0.63586482"
                           z3="5.68222"
                           zFract="0.24892415"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26867"
                           xFract="0.29990312"
                           y3="1.24882"
                           yFract="0.27843625"
                           z3="7.54901"
                           zFract="0.34730079"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51541"
                           xFract="0.28961148"
                           y3="3.51172"
                           yFract="0.78297125"
                           z3="7.7486"
                           zFract="0.3493346"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77206"
                           xFract="0.78400667"
                           y3="1.24769"
                           yFract="0.27818431"
                           z3="7.70093"
                           zFract="0.34724208"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10406"
                           xFract="0.78464071"
                           y3="3.56063"
                           yFract="0.7938762"
                           z3="7.8697"
                           zFract="0.34749315"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37084"
                           xFract="0.27128766"
                           y3="3.42505"
                           yFract="0.76364735"
                           z3="9.95802"
                           zFract="0.45406975"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9989"
                           xFract="0.94305378"
                           y3="1.95123"
                           yFract="0.43504522"
                           z3="9.48608"
                           zFract="0.42669612"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57527"
                           xFract="0.68823158"
                           y3="0.02676"
                           yFract="0.0059664"
                           z3="11.99471"
                           zFract="0.55518449"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43038"
                           xFract="0.56389529"
                           y3="4.37552"
                           yFract="0.97556364"
                           z3="12.2696"
                           zFract="0.55552959"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.181">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06247"
                           xFract="0.13922657"
                           y3="0.59588"
                           yFract="0.13285709"
                           z3="5.3673"
                           zFract="0.24900504"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36001"
                           xFract="0.13946019"
                           y3="2.85244"
                           yFract="0.63597852"
                           z3="5.52432"
                           zFract="0.2488957"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64771"
                           xFract="0.63823784"
                           y3="0.6030"
                           yFract="0.13444456"
                           z3="5.54776"
                           zFract="0.25004202"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92983"
                           xFract="0.63634994"
                           y3="2.85182"
                           yFract="0.63584029"
                           z3="5.68211"
                           zFract="0.24892122"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26831"
                           xFract="0.29986573"
                           y3="1.24853"
                           yFract="0.27837159"
                           z3="7.54906"
                           zFract="0.34730467"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51476"
                           xFract="0.28948804"
                           y3="3.5117"
                           yFract="0.78296679"
                           z3="7.74813"
                           zFract="0.34931435"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77156"
                           xFract="0.78392111"
                           y3="1.24759"
                           yFract="0.27816201"
                           z3="7.70122"
                           zFract="0.34725736"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1035"
                           xFract="0.78453911"
                           y3="3.56057"
                           yFract="0.79386282"
                           z3="7.86931"
                           zFract="0.34747648"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37067"
                           xFract="0.27115373"
                           y3="3.42596"
                           yFract="0.76385024"
                           z3="9.95718"
                           zFract="0.45402912"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99893"
                           xFract="0.9429885"
                           y3="1.95187"
                           yFract="0.43518791"
                           z3="9.48614"
                           zFract="0.42669779"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57625"
                           xFract="0.68827222"
                           y3="0.0281"
                           yFract="0.00626516"
                           z3="11.99475"
                           zFract="0.55518131"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42971"
                           xFract="0.56353919"
                           y3="4.37756"
                           yFract="0.97601848"
                           z3="12.2691"
                           zFract="0.55550454"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.182">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06238"
                           xFract="0.13920695"
                           y3="0.5959"
                           yFract="0.13286155"
                           z3="5.36733"
                           zFract="0.24900668"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35988"
                           xFract="0.13944061"
                           y3="2.85239"
                           yFract="0.63596738"
                           z3="5.52426"
                           zFract="0.24889333"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64764"
                           xFract="0.63822542"
                           y3="0.60299"
                           yFract="0.13444233"
                           z3="5.54778"
                           zFract="0.25004319"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9297"
                           xFract="0.63632703"
                           y3="2.8518"
                           yFract="0.63583583"
                           z3="5.68209"
                           zFract="0.24892069"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26824"
                           xFract="0.29985886"
                           y3="1.24847"
                           yFract="0.27835822"
                           z3="7.54907"
                           zFract="0.34730544"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51464"
                           xFract="0.28946484"
                           y3="3.5117"
                           yFract="0.78296679"
                           z3="7.74804"
                           zFract="0.34931045"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77147"
                           xFract="0.78390482"
                           y3="1.24758"
                           yFract="0.27815978"
                           z3="7.70128"
                           zFract="0.34726047"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10339"
                           xFract="0.78451896"
                           y3="3.56056"
                           yFract="0.79386059"
                           z3="7.86924"
                           zFract="0.34747351"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37063"
                           xFract="0.27112601"
                           y3="3.42614"
                           yFract="0.76389038"
                           z3="9.95702"
                           zFract="0.45402139"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99894"
                           xFract="0.9429771"
                           y3="1.95199"
                           yFract="0.43521467"
                           z3="9.48615"
                           zFract="0.42669804"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57644"
                           xFract="0.68828008"
                           y3="0.02836"
                           yFract="0.00632313"
                           z3="11.99476"
                           zFract="0.5551808"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42957"
                           xFract="0.56346881"
                           y3="4.37795"
                           yFract="0.97610543"
                           z3="12.2690"
                           zFract="0.55549958"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.183">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="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="0.13918568"
                           y3="0.5959"
                           yFract="0.13286155"
                           z3="5.36718"
                           zFract="0.24899993"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35951"
                           xFract="0.13938796"
                           y3="2.85222"
                           yFract="0.63592947"
                           z3="5.52422"
                           zFract="0.24889279"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64736"
                           xFract="0.63818461"
                           y3="0.60287"
                           yFract="0.13441558"
                           z3="5.54827"
                           zFract="0.2500673"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92941"
                           xFract="0.63626986"
                           y3="2.85181"
                           yFract="0.63583806"
                           z3="5.68209"
                           zFract="0.24892151"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26826"
                           xFract="0.29988383"
                           y3="1.24828"
                           yFract="0.27831585"
                           z3="7.54904"
                           zFract="0.34730429"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51433"
                           xFract="0.28939158"
                           y3="3.51182"
                           yFract="0.78299354"
                           z3="7.74778"
                           zFract="0.34929889"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77119"
                           xFract="0.78385513"
                           y3="1.24754"
                           yFract="0.27815086"
                           z3="7.70129"
                           zFract="0.34726181"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1031"
                           xFract="0.78444512"
                           y3="3.56072"
                           yFract="0.79389626"
                           z3="7.86894"
                           zFract="0.34745993"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37062"
                           xFract="0.2711063"
                           y3="3.4263"
                           yFract="0.76392605"
                           z3="9.95672"
                           zFract="0.45400701"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99881"
                           xFract="0.94290977"
                           y3="1.95237"
                           yFract="0.43529939"
                           z3="9.48623"
                           zFract="0.42670155"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57653"
                           xFract="0.68822751"
                           y3="0.02899"
                           yFract="0.0064636"
                           z3="11.99475"
                           zFract="0.55517901"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42963"
                           xFract="0.5633538"
                           y3="4.37909"
                           yFract="0.97635961"
                           z3="12.26877"
                           zFract="0.55548665"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.184">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06193"
                           xFract="0.13911995"
                           y3="0.5959"
                           yFract="0.13286155"
                           z3="5.36674"
                           zFract="0.24898016"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35839"
                           xFract="0.1392314"
                           y3="2.85168"
                           yFract="0.63580908"
                           z3="5.52409"
                           zFract="0.2488908"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64654"
                           xFract="0.63806384"
                           y3="0.60253"
                           yFract="0.13433977"
                           z3="5.54975"
                           zFract="0.25014001"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92855"
                           xFract="0.63610026"
                           y3="2.85184"
                           yFract="0.63584475"
                           z3="5.68206"
                           zFract="0.24892252"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26833"
                           xFract="0.29996289"
                           y3="1.24769"
                           yFract="0.27818431"
                           z3="7.54896"
                           zFract="0.3473013"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51342"
                           xFract="0.28917567"
                           y3="3.51218"
                           yFract="0.78307381"
                           z3="7.74699"
                           zFract="0.34926366"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77036"
                           xFract="0.78370688"
                           y3="1.24743"
                           yFract="0.27812634"
                           z3="7.70131"
                           zFract="0.34726534"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10222"
                           xFract="0.78422279"
                           y3="3.56119"
                           yFract="0.79400105"
                           z3="7.86804"
                           zFract="0.34741925"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37056"
                           xFract="0.27104028"
                           y3="3.42679"
                           yFract="0.7640353"
                           z3="9.95584"
                           zFract="0.45396487"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99844"
                           xFract="0.94271273"
                           y3="1.9535"
                           yFract="0.43555133"
                           z3="9.48645"
                           zFract="0.4267111"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57682"
                           xFract="0.68807255"
                           y3="0.03089"
                           yFract="0.00688722"
                           z3="11.99473"
                           zFract="0.55517406"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42981"
                           xFract="0.56300766"
                           y3="4.38252"
                           yFract="0.97712436"
                           z3="12.26808"
                           zFract="0.55544787"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.185">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06125"
                           xFract="0.13898738"
                           y3="0.59591"
                           yFract="0.13286378"
                           z3="5.36586"
                           zFract="0.24894062"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35615"
                           xFract="0.13891718"
                           y3="2.85061"
                           yFract="0.63557051"
                           z3="5.52382"
                           zFract="0.24888632"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64489"
                           xFract="0.63782037"
                           y3="0.60185"
                           yFract="0.13418816"
                           z3="5.55271"
                           zFract="0.25028547"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92684"
                           xFract="0.635763"
                           y3="2.8519"
                           yFract="0.63585813"
                           z3="5.68201"
                           zFract="0.248925"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26845"
                           xFract="0.30011714"
                           y3="1.24651"
                           yFract="0.27792122"
                           z3="7.54879"
                           zFract="0.34729491"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51161"
                           xFract="0.28874467"
                           y3="3.51291"
                           yFract="0.78323657"
                           z3="7.74541"
                           zFract="0.34919317"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76869"
                           xFract="0.78340735"
                           y3="1.24722"
                           yFract="0.27807952"
                           z3="7.70136"
                           zFract="0.34727286"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10047"
                           xFract="0.78378118"
                           y3="3.56212"
                           yFract="0.7942084"
                           z3="7.86624"
                           zFract="0.34733788"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37046"
                           xFract="0.27091211"
                           y3="3.42777"
                           yFract="0.7642538"
                           z3="9.95408"
                           zFract="0.45388054"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99771"
                           xFract="0.9423206"
                           y3="1.95576"
                           yFract="0.43605522"
                           z3="9.48689"
                           zFract="0.42673018"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.5774"
                           xFract="0.68776265"
                           y3="0.03469"
                           yFract="0.00773446"
                           z3="11.9947"
                           zFract="0.55516463"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43016"
                           xFract="0.56231455"
                           y3="4.38937"
                           yFract="0.97865163"
                           z3="12.26669"
                           zFract="0.55536989"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.186">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06158"
                           xFract="0.13905118"
                           y3="0.59591"
                           yFract="0.13286378"
                           z3="5.36629"
                           zFract="0.24895994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35724"
                           xFract="0.13907016"
                           y3="2.85113"
                           yFract="0.63568645"
                           z3="5.52395"
                           zFract="0.24888843"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64569"
                           xFract="0.63793839"
                           y3="0.60218"
                           yFract="0.13426174"
                           z3="5.55127"
                           zFract="0.25021472"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92767"
                           xFract="0.6359268"
                           y3="2.85187"
                           yFract="0.63585144"
                           z3="5.68203"
                           zFract="0.2489236"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26839"
                           xFract="0.30004224"
                           y3="1.24708"
                           yFract="0.2780483"
                           z3="7.54887"
                           zFract="0.3472979"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51249"
                           xFract="0.28895367"
                           y3="3.51256"
                           yFract="0.78315853"
                           z3="7.74618"
                           zFract="0.34922752"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7695"
                           xFract="0.78355284"
                           y3="1.24732"
                           yFract="0.27810181"
                           z3="7.70134"
                           zFract="0.34726942"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10133"
                           xFract="0.78399742"
                           y3="3.56167"
                           yFract="0.79410807"
                           z3="7.86711"
                           zFract="0.34737717"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37051"
                           xFract="0.27097509"
                           y3="3.42729"
                           yFract="0.76414678"
                           z3="9.95493"
                           zFract="0.45392127"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99807"
                           xFract="0.94251237"
                           y3="1.95466"
                           yFract="0.43580997"
                           z3="9.48668"
                           zFract="0.42672108"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57712"
                           xFract="0.68791398"
                           y3="0.03284"
                           yFract="0.00732199"
                           z3="11.99471"
                           zFract="0.55516899"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42999"
                           xFract="0.56265263"
                           y3="4.38603"
                           yFract="0.97790695"
                           z3="12.26737"
                           zFract="0.55540802"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.187">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06125"
                           xFract="0.13900071"
                           y3="0.59579"
                           yFract="0.13283703"
                           z3="5.36565"
                           zFract="0.24893092"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35657"
                           xFract="0.13896839"
                           y3="2.85088"
                           yFract="0.63563071"
                           z3="5.52396"
                           zFract="0.24889126"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64525"
                           xFract="0.63787775"
                           y3="0.60196"
                           yFract="0.13421269"
                           z3="5.55194"
                           zFract="0.25024794"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92711"
                           xFract="0.6358252"
                           y3="2.85181"
                           yFract="0.63583806"
                           z3="5.68194"
                           zFract="0.24892107"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26779"
                           xFract="0.29991291"
                           y3="1.2472"
                           yFract="0.27807506"
                           z3="7.54938"
                           zFract="0.34732348"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51185"
                           xFract="0.28879107"
                           y3="3.51291"
                           yFract="0.78323657"
                           z3="7.74557"
                           zFract="0.34920002"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76956"
                           xFract="0.78352334"
                           y3="1.24769"
                           yFract="0.27818431"
                           z3="7.70164"
                           zFract="0.34728277"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10079"
                           xFract="0.78391635"
                           y3="3.56146"
                           yFract="0.79406125"
                           z3="7.86684"
                           zFract="0.34736635"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3706"
                           xFract="0.2710047"
                           y3="3.42718"
                           yFract="0.76412225"
                           z3="9.95467"
                           zFract="0.45390894"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99776"
                           xFract="0.94238358"
                           y3="1.95528"
                           yFract="0.4359482"
                           z3="9.48607"
                           zFract="0.42669217"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.5770"
                           xFract="0.68773418"
                           y3="0.03425"
                           yFract="0.00763636"
                           z3="11.99467"
                           zFract="0.5551651"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43045"
                           xFract="0.56244502"
                           y3="4.3887"
                           yFract="0.97850225"
                           z3="12.26687"
                           zFract="0.55537865"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.188">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06096"
                           xFract="0.13895464"
                           y3="0.5957"
                           yFract="0.13281696"
                           z3="5.3651"
                           zFract="0.24890597"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35599"
                           xFract="0.13887958"
                           y3="2.85067"
                           yFract="0.63558389"
                           z3="5.52396"
                           zFract="0.24889328"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64486"
                           xFract="0.63782346"
                           y3="0.60177"
                           yFract="0.13417032"
                           z3="5.55253"
                           zFract="0.25027721"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92662"
                           xFract="0.63573491"
                           y3="2.85177"
                           yFract="0.63582914"
                           z3="5.68186"
                           zFract="0.24891878"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26727"
                           xFract="0.29980016"
                           y3="1.24731"
                           yFract="0.27809958"
                           z3="7.54982"
                           zFract="0.34734554"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5113"
                           xFract="0.28865142"
                           y3="3.51321"
                           yFract="0.78330346"
                           z3="7.74504"
                           zFract="0.34917612"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76961"
                           xFract="0.78349747"
                           y3="1.24801"
                           yFract="0.27825565"
                           z3="7.7019"
                           zFract="0.34729435"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10033"
                           xFract="0.78384741"
                           y3="3.56128"
                           yFract="0.79402112"
                           z3="7.8666"
                           zFract="0.34735666"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37067"
                           xFract="0.27102934"
                           y3="3.42708"
                           yFract="0.76409996"
                           z3="9.95445"
                           zFract="0.45389853"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99749"
                           xFract="0.94227141"
                           y3="1.95582"
                           yFract="0.4360686"
                           z3="9.48554"
                           zFract="0.42666706"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.5769"
                           xFract="0.68757935"
                           y3="0.03547"
                           yFract="0.00790837"
                           z3="11.99463"
                           zFract="0.55516146"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43085"
                           xFract="0.5622658"
                           y3="4.39101"
                           yFract="0.97901728"
                           z3="12.26643"
                           zFract="0.5553529"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.189">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06075"
                           xFract="0.13892292"
                           y3="0.59562"
                           yFract="0.13279912"
                           z3="5.36474"
                           zFract="0.24888974"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35566"
                           xFract="0.13882689"
                           y3="2.85057"
                           yFract="0.63556159"
                           z3="5.52397"
                           zFract="0.24889487"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64466"
                           xFract="0.6377959"
                           y3="0.60167"
                           yFract="0.13414803"
                           z3="5.55276"
                           zFract="0.25028879"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92633"
                           xFract="0.63568551"
                           y3="2.85171"
                           yFract="0.63581576"
                           z3="5.68179"
                           zFract="0.24891642"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26688"
                           xFract="0.2997081"
                           y3="1.24746"
                           yFract="0.27813303"
                           z3="7.55015"
                           zFract="0.34736197"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51097"
                           xFract="0.2885643"
                           y3="3.51342"
                           yFract="0.78335028"
                           z3="7.74474"
                           zFract="0.34916257"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76967"
                           xFract="0.78348242"
                           y3="1.24825"
                           yFract="0.27830916"
                           z3="7.70203"
                           zFract="0.3472999"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10006"
                           xFract="0.78380964"
                           y3="3.56115"
                           yFract="0.79399213"
                           z3="7.86651"
                           zFract="0.34735342"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37073"
                           xFract="0.27105427"
                           y3="3.42696"
                           yFract="0.7640732"
                           z3="9.95437"
                           zFract="0.45389479"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99732"
                           xFract="0.94221189"
                           y3="1.95606"
                           yFract="0.43612211"
                           z3="9.48524"
                           zFract="0.42665301"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.5773"
                           xFract="0.68755784"
                           y3="0.03636"
                           yFract="0.00810681"
                           z3="11.99462"
                           zFract="0.55515835"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43065"
                           xFract="0.56206721"
                           y3="4.39245"
                           yFract="0.97933835"
                           z3="12.26611"
                           zFract="0.55533598"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.190">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06036"
                           xFract="0.13886307"
                           y3="0.59548"
                           yFract="0.13276791"
                           z3="5.3641"
                           zFract="0.24886092"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35508"
                           xFract="0.13873586"
                           y3="2.85038"
                           yFract="0.63551923"
                           z3="5.52399"
                           zFract="0.24889781"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6443"
                           xFract="0.63774407"
                           y3="0.60151"
                           yFract="0.13411235"
                           z3="5.55317"
                           zFract="0.25030943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92581"
                           xFract="0.63559608"
                           y3="2.85161"
                           yFract="0.63579347"
                           z3="5.68165"
                           zFract="0.24891148"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2662"
                           xFract="0.29954554"
                           y3="1.24774"
                           yFract="0.27819546"
                           z3="7.55075"
                           zFract="0.34739176"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51036"
                           xFract="0.28840638"
                           y3="3.51378"
                           yFract="0.78343054"
                           z3="7.7442"
                           zFract="0.34913827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76976"
                           xFract="0.78345095"
                           y3="1.24869"
                           yFract="0.27840727"
                           z3="7.70228"
                           zFract="0.3473107"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09957"
                           xFract="0.78373935"
                           y3="3.56093"
                           yFract="0.79394308"
                           z3="7.86634"
                           zFract="0.34734718"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37083"
                           xFract="0.27109915"
                           y3="3.42673"
                           yFract="0.76402192"
                           z3="9.95424"
                           zFract="0.45388875"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99701"
                           xFract="0.94210198"
                           y3="1.95651"
                           yFract="0.43622244"
                           z3="9.48471"
                           zFract="0.42662816"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57801"
                           xFract="0.6875174"
                           y3="0.03796"
                           yFract="0.00846354"
                           z3="11.9946"
                           zFract="0.55515269"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43028"
                           xFract="0.56170913"
                           y3="4.39503"
                           yFract="0.97991358"
                           z3="12.26554"
                           zFract="0.55530586"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.191">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06021"
                           xFract="0.13883852"
                           y3="0.59544"
                           yFract="0.13275899"
                           z3="5.36397"
                           zFract="0.24885529"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35499"
                           xFract="0.13871846"
                           y3="2.85038"
                           yFract="0.63551923"
                           z3="5.52399"
                           zFract="0.24889807"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64424"
                           xFract="0.63773247"
                           y3="0.60151"
                           yFract="0.13411235"
                           z3="5.55311"
                           zFract="0.25030678"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9257"
                           xFract="0.63558148"
                           y3="2.85155"
                           yFract="0.63578009"
                           z3="5.68159"
                           zFract="0.24890907"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26607"
                           xFract="0.29950708"
                           y3="1.24786"
                           yFract="0.27822221"
                           z3="7.55088"
                           zFract="0.34739806"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5102"
                           xFract="0.28836435"
                           y3="3.51388"
                           yFract="0.78345284"
                           z3="7.74412"
                           zFract="0.34913479"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76967"
                           xFract="0.78342133"
                           y3="1.2488"
                           yFract="0.27843179"
                           z3="7.70221"
                           zFract="0.34730747"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09946"
                           xFract="0.78371142"
                           y3="3.56099"
                           yFract="0.79395646"
                           z3="7.86632"
                           zFract="0.34734646"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37086"
                           xFract="0.27111494"
                           y3="3.42664"
                           yFract="0.76400186"
                           z3="9.95423"
                           zFract="0.45388834"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99693"
                           xFract="0.94208873"
                           y3="1.95649"
                           yFract="0.43621798"
                           z3="9.48484"
                           zFract="0.42663455"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57808"
                           xFract="0.68747541"
                           y3="0.03846"
                           yFract="0.00857502"
                           z3="11.99458"
                           zFract="0.55515071"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43031"
                           xFract="0.56161942"
                           y3="4.39589"
                           yFract="0.98010533"
                           z3="12.26536"
                           zFract="0.55529585"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.192">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05976"
                           xFract="0.13876707"
                           y3="0.5953"
                           yFract="0.13272778"
                           z3="5.36359"
                           zFract="0.2488389"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35471"
                           xFract="0.13866544"
                           y3="2.85037"
                           yFract="0.635517"
                           z3="5.52401"
                           zFract="0.24889983"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64406"
                           xFract="0.63769545"
                           y3="0.60153"
                           yFract="0.13411681"
                           z3="5.55294"
                           zFract="0.25029925"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92538"
                           xFract="0.63554072"
                           y3="2.85136"
                           yFract="0.63573773"
                           z3="5.68141"
                           zFract="0.24890183"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2657"
                           xFract="0.29939335"
                           y3="1.24824"
                           yFract="0.27830693"
                           z3="7.55128"
                           zFract="0.34741736"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50973"
                           xFract="0.28824238"
                           y3="3.51416"
                           yFract="0.78351527"
                           z3="7.74387"
                           zFract="0.3491239"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76939"
                           xFract="0.78333166"
                           y3="1.24912"
                           yFract="0.27850314"
                           z3="7.7020"
                           zFract="0.34729785"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09913"
                           xFract="0.78362763"
                           y3="3.56117"
                           yFract="0.79399659"
                           z3="7.86626"
                           zFract="0.34734428"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37095"
                           xFract="0.27116455"
                           y3="3.42635"
                           yFract="0.7639372"
                           z3="9.9542"
                           zFract="0.45388715"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99668"
                           xFract="0.94204595"
                           y3="1.95644"
                           yFract="0.43620684"
                           z3="9.48524"
                           zFract="0.42665422"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57829"
                           xFract="0.68735163"
                           y3="0.03994"
                           yFract="0.008905"
                           z3="11.99449"
                           zFract="0.55514339"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43041"
                           xFract="0.56135332"
                           y3="4.39846"
                           yFract="0.98067833"
                           z3="12.26482"
                           zFract="0.55526581"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.193">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="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="0.13862112"
                           y3="0.59503"
                           yFract="0.13266758"
                           z3="5.36284"
                           zFract="0.24880662"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35416"
                           xFract="0.13856244"
                           y3="2.85034"
                           yFract="0.63551031"
                           z3="5.52404"
                           zFract="0.24890288"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64371"
                           xFract="0.63762334"
                           y3="0.60157"
                           yFract="0.13412573"
                           z3="5.55259"
                           zFract="0.25028369"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92473"
                           xFract="0.63545504"
                           y3="2.8510"
                           yFract="0.63565746"
                           z3="5.68104"
                           zFract="0.24888686"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26495"
                           xFract="0.29916394"
                           y3="1.2490"
                           yFract="0.27847638"
                           z3="7.55207"
                           zFract="0.3474555"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50878"
                           xFract="0.28799541"
                           y3="3.51473"
                           yFract="0.78364236"
                           z3="7.74339"
                           zFract="0.34910305"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76882"
                           xFract="0.78314927"
                           y3="1.24977"
                           yFract="0.27864806"
                           z3="7.70157"
                           zFract="0.34727813"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09847"
                           xFract="0.78346005"
                           y3="3.56153"
                           yFract="0.79407686"
                           z3="7.86613"
                           zFract="0.34733945"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37113"
                           xFract="0.27126265"
                           y3="3.42578"
                           yFract="0.76381011"
                           z3="9.95414"
                           zFract="0.45388476"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99619"
                           xFract="0.94196233"
                           y3="1.95634"
                           yFract="0.43618454"
                           z3="9.48602"
                           zFract="0.42669258"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57871"
                           xFract="0.68710298"
                           y3="0.04291"
                           yFract="0.00956719"
                           z3="11.99432"
                           zFract="0.5551292"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4306"
                           xFract="0.5608192"
                           y3="4.4036"
                           yFract="0.98182434"
                           z3="12.26374"
                           zFract="0.55520576"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.194">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05704"
                           xFract="0.13833117"
                           y3="0.59449"
                           yFract="0.13254718"
                           z3="5.36133"
                           zFract="0.24874155"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35305"
                           xFract="0.13835451"
                           y3="2.85028"
                           yFract="0.63549693"
                           z3="5.52411"
                           zFract="0.24890949"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6430"
                           xFract="0.6374783"
                           y3="0.60164"
                           yFract="0.13414134"
                           z3="5.55188"
                           zFract="0.25025214"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92343"
                           xFract="0.63528478"
                           y3="2.85027"
                           yFract="0.6354947"
                           z3="5.68031"
                           zFract="0.24885741"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26346"
                           xFract="0.29870818"
                           y3="1.25051"
                           yFract="0.27881305"
                           z3="7.55365"
                           zFract="0.34753177"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50688"
                           xFract="0.28750148"
                           y3="3.51587"
                           yFract="0.78389653"
                           z3="7.74242"
                           zFract="0.3490609"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76768"
                           xFract="0.78278449"
                           y3="1.25107"
                           yFract="0.27893791"
                           z3="7.70072"
                           zFract="0.34723917"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09716"
                           xFract="0.78312793"
                           y3="3.56224"
                           yFract="0.79423516"
                           z3="7.86589"
                           zFract="0.34733073"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37148"
                           xFract="0.27145804"
                           y3="3.42463"
                           yFract="0.76355371"
                           z3="9.95401"
                           zFract="0.45387954"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99521"
                           xFract="0.94179619"
                           y3="1.95613"
                           yFract="0.43613772"
                           z3="9.48759"
                           zFract="0.42676978"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.57955"
                           xFract="0.68660455"
                           y3="0.04886"
                           yFract="0.0108938"
                           z3="11.99397"
                           zFract="0.55510034"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43098"
                           xFract="0.55974983"
                           y3="4.41389"
                           yFract="0.9841186"
                           z3="12.26158"
                           zFract="0.55508563"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.195">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05693"
                           xFract="0.13830879"
                           y3="0.5945"
                           yFract="0.13254941"
                           z3="5.36154"
                           zFract="0.24875175"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35282"
                           xFract="0.13832226"
                           y3="2.85017"
                           yFract="0.63547241"
                           z3="5.52411"
                           zFract="0.24891034"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64254"
                           xFract="0.6373816"
                           y3="0.60171"
                           yFract="0.13415695"
                           z3="5.55172"
                           zFract="0.25024581"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92329"
                           xFract="0.63525661"
                           y3="2.85028"
                           yFract="0.63549693"
                           z3="5.68021"
                           zFract="0.24885308"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2633"
                           xFract="0.29865726"
                           y3="1.25069"
                           yFract="0.27885319"
                           z3="7.55361"
                           zFract="0.34753005"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50658"
                           xFract="0.28741016"
                           y3="3.51617"
                           yFract="0.78396342"
                           z3="7.74257"
                           zFract="0.34906833"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76743"
                           xFract="0.78270284"
                           y3="1.25137"
                           yFract="0.2790048"
                           z3="7.70055"
                           zFract="0.34723138"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09674"
                           xFract="0.78302119"
                           y3="3.56247"
                           yFract="0.79428644"
                           z3="7.8661"
                           zFract="0.34734146"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37145"
                           xFract="0.2714689"
                           y3="3.42448"
                           yFract="0.76352026"
                           z3="9.95371"
                           zFract="0.45386573"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9949"
                           xFract="0.94175625"
                           y3="1.95595"
                           yFract="0.43609758"
                           z3="9.48785"
                           zFract="0.42678323"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.5798"
                           xFract="0.6864874"
                           y3="0.05035"
                           yFract="0.01122601"
                           z3="11.99387"
                           zFract="0.55509241"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43103"
                           xFract="0.55947629"
                           y3="4.41644"
                           yFract="0.98468714"
                           z3="12.26103"
                           zFract="0.5550553"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.196">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05659"
                           xFract="0.13823862"
                           y3="0.59454"
                           yFract="0.13255833"
                           z3="5.36219"
                           zFract="0.24878331"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35212"
                           xFract="0.1382258"
                           y3="2.84982"
                           yFract="0.63539437"
                           z3="5.52411"
                           zFract="0.24891294"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64116"
                           xFract="0.6370937"
                           y3="0.6019"
                           yFract="0.13419931"
                           z3="5.55124"
                           zFract="0.25022684"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9229"
                           xFract="0.6351801"
                           y3="2.85029"
                           yFract="0.63549916"
                           z3="5.67991"
                           zFract="0.24884004"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26281"
                           xFract="0.29850144"
                           y3="1.25124"
                           yFract="0.27897581"
                           z3="7.55348"
                           zFract="0.34752441"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50568"
                           xFract="0.28713399"
                           y3="3.51709"
                           yFract="0.78416854"
                           z3="7.74302"
                           zFract="0.34909061"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76666"
                           xFract="0.7824518"
                           y3="1.25229"
                           yFract="0.27920992"
                           z3="7.70006"
                           zFract="0.34720896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09547"
                           xFract="0.78270236"
                           y3="3.56313"
                           yFract="0.79443359"
                           z3="7.86672"
                           zFract="0.34737325"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37134"
                           xFract="0.27150094"
                           y3="3.4240"
                           yFract="0.76341324"
                           z3="9.9528"
                           zFract="0.45382394"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99399"
                           xFract="0.94164029"
                           y3="1.95541"
                           yFract="0.43597719"
                           z3="9.48865"
                           zFract="0.42682448"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.58055"
                           xFract="0.68613262"
                           y3="0.05485"
                           yFract="0.01222933"
                           z3="11.99354"
                           zFract="0.55506717"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43118"
                           xFract="0.55865455"
                           y3="4.4241"
                           yFract="0.98639501"
                           z3="12.25939"
                           zFract="0.55496475"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.197">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05592"
                           xFract="0.13809909"
                           y3="0.59463"
                           yFract="0.13257839"
                           z3="5.36347"
                           zFract="0.24884545"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35072"
                           xFract="0.13803289"
                           y3="2.84912"
                           yFract="0.6352383"
                           z3="5.52411"
                           zFract="0.24891815"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6384"
                           xFract="0.63651791"
                           y3="0.60228"
                           yFract="0.13428403"
                           z3="5.55028"
                           zFract="0.25018891"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92211"
                           xFract="0.63502515"
                           y3="2.85031"
                           yFract="0.63550362"
                           z3="5.67931"
                           zFract="0.248814"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26184"
                           xFract="0.29819285"
                           y3="1.25233"
                           yFract="0.27921884"
                           z3="7.55323"
                           zFract="0.3475136"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50388"
                           xFract="0.28658164"
                           y3="3.51893"
                           yFract="0.78457878"
                           z3="7.74391"
                           zFract="0.3491347"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76512"
                           xFract="0.78195083"
                           y3="1.25412"
                           yFract="0.27961794"
                           z3="7.69907"
                           zFract="0.34716367"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09293"
                           xFract="0.7820647"
                           y3="3.56445"
                           yFract="0.7947279"
                           z3="7.86795"
                           zFract="0.34743637"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37112"
                           xFract="0.27156392"
                           y3="3.42305"
                           yFract="0.76320143"
                           z3="9.95099"
                           zFract="0.45374082"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99216"
                           xFract="0.94140756"
                           y3="1.95432"
                           yFract="0.43573416"
                           z3="9.49023"
                           zFract="0.42690608"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.58203"
                           xFract="0.68541919"
                           y3="0.06385"
                           yFract="0.01423596"
                           z3="11.9929"
                           zFract="0.5550177"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43147"
                           xFract="0.55700914"
                           y3="4.43942"
                           yFract="0.98981075"
                           z3="12.25611"
                           zFract="0.55478367"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.198">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05575"
                           xFract="0.13806401"
                           y3="0.59465"
                           yFract="0.13258285"
                           z3="5.36402"
                           zFract="0.24887184"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35041"
                           xFract="0.13796407"
                           y3="2.8492"
                           yFract="0.63525614"
                           z3="5.52421"
                           zFract="0.24892362"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63787"
                           xFract="0.63641211"
                           y3="0.60231"
                           yFract="0.13429072"
                           z3="5.55024"
                           zFract="0.2501885"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9220"
                           xFract="0.63498056"
                           y3="2.85052"
                           yFract="0.63555044"
                           z3="5.67939"
                           zFract="0.24881774"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26147"
                           xFract="0.29808245"
                           y3="1.25268"
                           yFract="0.27929688"
                           z3="7.55305"
                           zFract="0.3475056"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50349"
                           xFract="0.28645738"
                           y3="3.51937"
                           yFract="0.78467689"
                           z3="7.74376"
                           zFract="0.34912801"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76474"
                           xFract="0.78183072"
                           y3="1.25454"
                           yFract="0.27971158"
                           z3="7.69896"
                           zFract="0.34715888"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09237"
                           xFract="0.78194422"
                           y3="3.56456"
                           yFract="0.79475243"
                           z3="7.86855"
                           zFract="0.34746609"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37075"
                           xFract="0.2715146"
                           y3="3.42285"
                           yFract="0.76315684"
                           z3="9.95096"
                           zFract="0.45374081"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99183"
                           xFract="0.94136819"
                           y3="1.9541"
                           yFract="0.43568511"
                           z3="9.48999"
                           zFract="0.42689608"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.58197"
                           xFract="0.68513104"
                           y3="0.06634"
                           yFract="0.01479113"
                           z3="11.99265"
                           zFract="0.55500192"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43201"
                           xFract="0.55662487"
                           y3="4.44382"
                           yFract="0.99079177"
                           z3="12.25521"
                           zFract="0.55473233"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.199">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05543"
                           xFract="0.13799659"
                           y3="0.5947"
                           yFract="0.132594"
                           z3="5.36507"
                           zFract="0.24892218"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3498"
                           xFract="0.13782837"
                           y3="2.84936"
                           yFract="0.63529181"
                           z3="5.52441"
                           zFract="0.24893455"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63686"
                           xFract="0.63620908"
                           y3="0.60238"
                           yFract="0.13430633"
                           z3="5.55018"
                           zFract="0.25018847"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92178"
                           xFract="0.63489249"
                           y3="2.85093"
                           yFract="0.63564186"
                           z3="5.67954"
                           zFract="0.24882476"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26074"
                           xFract="0.29786469"
                           y3="1.25337"
                           yFract="0.27945072"
                           z3="7.55271"
                           zFract="0.34749052"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50272"
                           xFract="0.286213"
                           y3="3.52023"
                           yFract="0.78486863"
                           z3="7.74347"
                           zFract="0.34911513"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76399"
                           xFract="0.78159465"
                           y3="1.25536"
                           yFract="0.27989441"
                           z3="7.69874"
                           zFract="0.3471493"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09129"
                           xFract="0.78171321"
                           y3="3.56476"
                           yFract="0.79479702"
                           z3="7.86972"
                           zFract="0.34752404"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37003"
                           xFract="0.2714165"
                           y3="3.42248"
                           yFract="0.76307434"
                           z3="9.9509"
                           zFract="0.45374068"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99118"
                           xFract="0.9412914"
                           y3="1.95366"
                           yFract="0.43558701"
                           z3="9.48952"
                           zFract="0.42687653"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.58184"
                           xFract="0.68456726"
                           y3="0.07119"
                           yFract="0.01587249"
                           z3="11.99217"
                           zFract="0.55497157"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43306"
                           xFract="0.55587828"
                           y3="4.45237"
                           yFract="0.99269808"
                           z3="12.25344"
                           zFract="0.55463157"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.200">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05535"
                           xFract="0.13798001"
                           y3="0.59471"
                           yFract="0.13259623"
                           z3="5.3653"
                           zFract="0.24893324"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34968"
                           xFract="0.13779629"
                           y3="2.84944"
                           yFract="0.63530965"
                           z3="5.52447"
                           zFract="0.24893759"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63668"
                           xFract="0.63617317"
                           y3="0.60239"
                           yFract="0.13430856"
                           z3="5.5502"
                           zFract="0.25018992"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92174"
                           xFract="0.63487254"
                           y3="2.85104"
                           yFract="0.63566638"
                           z3="5.67961"
                           zFract="0.24882799"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26058"
                           xFract="0.29781598"
                           y3="1.25353"
                           yFract="0.27948639"
                           z3="7.55262"
                           zFract="0.34748648"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50255"
                           xFract="0.28616125"
                           y3="3.5204"
                           yFract="0.78490654"
                           z3="7.74337"
                           zFract="0.34911062"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76381"
                           xFract="0.78154097"
                           y3="1.25553"
                           yFract="0.27993231"
                           z3="7.6987"
                           zFract="0.34714765"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09108"
                           xFract="0.78166817"
                           y3="3.5648"
                           yFract="0.79480594"
                           z3="7.8700"
                           zFract="0.34753778"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36982"
                           xFract="0.27138367"
                           y3="3.42241"
                           yFract="0.76305874"
                           z3="9.95094"
                           zFract="0.45374329"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99106"
                           xFract="0.94127819"
                           y3="1.95357"
                           yFract="0.43556694"
                           z3="9.48935"
                           zFract="0.42686901"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.58203"
                           xFract="0.68447738"
                           y3="0.07233"
                           yFract="0.01612666"
                           z3="11.99207"
                           zFract="0.5549644"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43307"
                           xFract="0.55566697"
                           y3="4.45429"
                           yFract="0.99312616"
                           z3="12.25302"
                           zFract="0.55460853"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.201">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0551"
                           xFract="0.13792724"
                           y3="0.59475"
                           yFract="0.13260515"
                           z3="5.36599"
                           zFract="0.24896643"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34929"
                           xFract="0.13769423"
                           y3="2.84968"
                           yFract="0.63536316"
                           z3="5.52462"
                           zFract="0.24894539"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63614"
                           xFract="0.63606655"
                           y3="0.60241"
                           yFract="0.13431302"
                           z3="5.55028"
                           zFract="0.25019521"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92162"
                           xFract="0.63481269"
                           y3="2.85137"
                           yFract="0.63573996"
                           z3="5.67979"
                           zFract="0.24883628"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26008"
                           xFract="0.29766601"
                           y3="1.25401"
                           yFract="0.27959341"
                           z3="7.55237"
                           zFract="0.34747533"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50205"
                           xFract="0.28600684"
                           y3="3.52092"
                           yFract="0.78502247"
                           z3="7.74307"
                           zFract="0.34909705"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76328"
                           xFract="0.78138409"
                           y3="1.25602"
                           yFract="0.28004156"
                           z3="7.69858"
                           zFract="0.3471427"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09042"
                           xFract="0.78152836"
                           y3="3.56491"
                           yFract="0.79483046"
                           z3="7.87083"
                           zFract="0.34757864"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36922"
                           xFract="0.27129211"
                           y3="3.42219"
                           yFract="0.76300969"
                           z3="9.95107"
                           zFract="0.45375152"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.99068"
                           xFract="0.94123805"
                           y3="1.95327"
                           yFract="0.43550005"
                           z3="9.48885"
                           zFract="0.42684704"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.5826"
                           xFract="0.68420774"
                           y3="0.07575"
                           yFract="0.01688918"
                           z3="11.99178"
                           zFract="0.55494337"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43313"
                           xFract="0.55503886"
                           y3="4.46005"
                           yFract="0.99441041"
                           z3="12.25176"
                           zFract="0.55453933"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.202">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05459"
                           xFract="0.13781864"
                           y3="0.59484"
                           yFract="0.13262521"
                           z3="5.36736"
                           zFract="0.24903234"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34853"
                           xFract="0.1374951"
                           y3="2.85015"
                           yFract="0.63546795"
                           z3="5.52494"
                           zFract="0.24896188"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63507"
                           xFract="0.63585413"
                           y3="0.60246"
                           yFract="0.13432417"
                           z3="5.55043"
                           zFract="0.25020529"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92137"
                           xFract="0.63469106"
                           y3="2.85203"
                           yFract="0.63588711"
                           z3="5.68017"
                           zFract="0.24885381"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2591"
                           xFract="0.29737104"
                           y3="1.25496"
                           yFract="0.27980522"
                           z3="7.55186"
                           zFract="0.34745252"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50105"
                           xFract="0.28569911"
                           y3="3.52195"
                           yFract="0.78525212"
                           z3="7.74247"
                           zFract="0.34906992"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76221"
                           xFract="0.78106728"
                           y3="1.25701"
                           yFract="0.28026229"
                           z3="7.69835"
                           zFract="0.34713329"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08912"
                           xFract="0.78125149"
                           y3="3.56514"
                           yFract="0.79488174"
                           z3="7.87249"
                           zFract="0.34766027"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36801"
                           xFract="0.27110594"
                           y3="3.42176"
                           yFract="0.76291381"
                           z3="9.95131"
                           zFract="0.45376704"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98993"
                           xFract="0.94115746"
                           y3="1.95269"
                           yFract="0.43537074"
                           z3="9.48786"
                           zFract="0.42680349"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.58373"
                           xFract="0.68366654"
                           y3="0.08259"
                           yFract="0.01841422"
                           z3="11.99119"
                           zFract="0.55490087"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43323"
                           xFract="0.55377875"
                           y3="4.47157"
                           yFract="0.9969789"
                           z3="12.24923"
                           zFract="0.55440051"/>
                  </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 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.203">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05358"
                           xFract="0.1376045"
                           y3="0.59501"
                           yFract="0.13266312"
                           z3="5.3701"
                           zFract="0.24916417"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3470"
                           xFract="0.1370938"
                           y3="2.8511"
                           yFract="0.63567976"
                           z3="5.52558"
                           zFract="0.24899489"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63293"
                           xFract="0.6354293"
                           y3="0.60256"
                           yFract="0.13434646"
                           z3="5.55072"
                           zFract="0.25022497"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92086"
                           xFract="0.63444586"
                           y3="2.85335"
                           yFract="0.63618142"
                           z3="5.68093"
                           zFract="0.24888891"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25714"
                           xFract="0.29677998"
                           y3="1.25687"
                           yFract="0.28023108"
                           z3="7.55084"
                           zFract="0.3474069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49905"
                           xFract="0.28508256"
                           y3="3.52402"
                           yFract="0.78571365"
                           z3="7.74126"
                           zFract="0.34901519"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76008"
                           xFract="0.78043669"
                           y3="1.25898"
                           yFract="0.28070152"
                           z3="7.69789"
                           zFract="0.34711446"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0865"
                           xFract="0.78069388"
                           y3="3.5656"
                           yFract="0.7949843"
                           z3="7.87581"
                           zFract="0.3478236"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36559"
                           xFract="0.27073471"
                           y3="3.42089"
                           yFract="0.76271984"
                           z3="9.95181"
                           zFract="0.45379905"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98843"
                           xFract="0.94099852"
                           y3="1.95151"
                           yFract="0.43510764"
                           z3="9.48586"
                           zFract="0.42671549"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.5860"
                           xFract="0.68258607"
                           y3="0.09627"
                           yFract="0.02146431"
                           z3="11.99001"
                           zFract="0.55481583"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.85687"
                           xFract="0.55126313"
                           y3="0.00948"
                           yFract="0.00211366"
                           z3="11.92761"
                           zFract="0.55412256"/>
                  </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="a12 a14" 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="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.204">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05406"
                           xFract="0.13770618"
                           y3="0.59493"
                           yFract="0.13264528"
                           z3="5.3688"
                           zFract="0.24910162"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34773"
                           xFract="0.13728491"
                           y3="2.85065"
                           yFract="0.63557943"
                           z3="5.52528"
                           zFract="0.24897939"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63395"
                           xFract="0.63563205"
                           y3="0.60251"
                           yFract="0.13433531"
                           z3="5.55058"
                           zFract="0.25021551"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9211"
                           xFract="0.63456222"
                           y3="2.85272"
                           yFract="0.63604095"
                           z3="5.68057"
                           zFract="0.2488723"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25807"
                           xFract="0.29705974"
                           y3="1.25597"
                           yFract="0.28003041"
                           z3="7.55132"
                           zFract="0.34742835"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5000"
                           xFract="0.28537506"
                           y3="3.52304"
                           yFract="0.78549515"
                           z3="7.74183"
                           zFract="0.34904096"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76109"
                           xFract="0.78073635"
                           y3="1.25804"
                           yFract="0.28049194"
                           z3="7.69811"
                           zFract="0.34712349"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08774"
                           xFract="0.78095804"
                           y3="3.56538"
                           yFract="0.79493525"
                           z3="7.87423"
                           zFract="0.34774589"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36674"
                           xFract="0.2709115"
                           y3="3.4213"
                           yFract="0.76281125"
                           z3="9.95157"
                           zFract="0.45378373"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98914"
                           xFract="0.94107359"
                           y3="1.95207"
                           yFract="0.4352325"
                           z3="9.48681"
                           zFract="0.4267573"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.58492"
                           xFract="0.68309806"
                           y3="0.08978"
                           yFract="0.0200173"
                           z3="11.99057"
                           zFract="0.55485619"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.85677"
                           xFract="0.55245771"
                           y3="-0.00145"
                           yFract="-0.00032329"
                           z3="11.93001"
                           zFract="0.55425426"/>
                  </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="a12 a14" 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="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.205">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05387"
                           xFract="0.13765834"
                           y3="0.59503"
                           yFract="0.13266758"
                           z3="5.36859"
                           zFract="0.2490921"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34767"
                           xFract="0.13724332"
                           y3="2.85092"
                           yFract="0.63563963"
                           z3="5.52526"
                           zFract="0.24897817"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63415"
                           xFract="0.63566628"
                           y3="0.60255"
                           yFract="0.13434423"
                           z3="5.55079"
                           zFract="0.25022477"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92104"
                           xFract="0.63454285"
                           y3="2.85279"
                           yFract="0.63605656"
                           z3="5.68064"
                           zFract="0.24887566"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25809"
                           xFract="0.29705694"
                           y3="1.25603"
                           yFract="0.28004379"
                           z3="7.55117"
                           zFract="0.34742112"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49984"
                           xFract="0.28534302"
                           y3="3.52305"
                           yFract="0.78549738"
                           z3="7.74191"
                           zFract="0.34904517"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76072"
                           xFract="0.78067371"
                           y3="1.25796"
                           yFract="0.2804741"
                           z3="7.69802"
                           zFract="0.34712044"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08771"
                           xFract="0.7809167"
                           y3="3.5657"
                           yFract="0.7950066"
                           z3="7.87429"
                           zFract="0.34774828"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36646"
                           xFract="0.27085848"
                           y3="3.42129"
                           yFract="0.76280902"
                           z3="9.95168"
                           zFract="0.45378974"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98904"
                           xFract="0.94106426"
                           y3="1.95198"
                           yFract="0.43521244"
                           z3="9.48692"
                           zFract="0.42676292"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.58527"
                           xFract="0.68304356"
                           y3="0.09088"
                           yFract="0.02026256"
                           z3="11.99046"
                           zFract="0.55484816"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.85661"
                           xFract="0.55222909"
                           y3="0.00033"
                           yFract="0.00007358"
                           z3="11.92958"
                           zFract="0.55423148"/>
                  </atomArray>
                  <bondArray>
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                     <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"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
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                     <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="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.206">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05327"
                           xFract="0.13750903"
                           y3="0.59533"
                           yFract="0.13273446"
                           z3="5.36793"
                           zFract="0.24906221"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34751"
                           xFract="0.13712243"
                           y3="2.85173"
                           yFract="0.63582022"
                           z3="5.52522"
                           zFract="0.24897539"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63474"
                           xFract="0.63576812"
                           y3="0.60266"
                           yFract="0.13436876"
                           z3="5.55142"
                           zFract="0.25025258"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92085"
                           xFract="0.63448168"
                           y3="2.85301"
                           yFract="0.63610561"
                           z3="5.68087"
                           zFract="0.24888668"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25817"
                           xFract="0.29705241"
                           y3="1.25621"
                           yFract="0.28008392"
                           z3="7.55072"
                           zFract="0.34739937"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49939"
                           xFract="0.28525157"
                           y3="3.52309"
                           yFract="0.7855063"
                           z3="7.74214"
                           zFract="0.34905725"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75962"
                           xFract="0.78048659"
                           y3="1.25773"
                           yFract="0.28042282"
                           z3="7.69776"
                           zFract="0.34711174"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08759"
                           xFract="0.7807891"
                           y3="3.56664"
                           yFract="0.79521618"
                           z3="7.87447"
                           zFract="0.34775554"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36561"
                           xFract="0.27069859"
                           y3="3.42125"
                           yFract="0.7628001"
                           z3="9.9520"
                           zFract="0.45380735"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98873"
                           xFract="0.94103653"
                           y3="1.95169"
                           yFract="0.43514778"
                           z3="9.48727"
                           zFract="0.4267808"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.58632"
                           xFract="0.68288005"
                           y3="0.09418"
                           yFract="0.02099832"
                           z3="11.99014"
                           zFract="0.55482453"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.85613"
                           xFract="0.55154433"
                           y3="0.00566"
                           yFract="0.00126195"
                           z3="11.92829"
                           zFract="0.55416314"/>
                  </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="a12 a14" 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="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.207">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05303"
                           xFract="0.13743709"
                           y3="0.59556"
                           yFract="0.13278574"
                           z3="5.36735"
                           zFract="0.24903517"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34752"
                           xFract="0.13707772"
                           y3="2.85215"
                           yFract="0.63591387"
                           z3="5.52516"
                           zFract="0.24897183"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63518"
                           xFract="0.63584319"
                           y3="0.60275"
                           yFract="0.13438882"
                           z3="5.55172"
                           zFract="0.25026531"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92076"
                           xFract="0.63445429"
                           y3="2.8531"
                           yFract="0.63612568"
                           z3="5.68096"
                           zFract="0.24889103"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25819"
                           xFract="0.29705295"
                           y3="1.25624"
                           yFract="0.28009061"
                           z3="7.55052"
                           zFract="0.34738983"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49925"
                           xFract="0.28523561"
                           y3="3.52299"
                           yFract="0.785484"
                           z3="7.74242"
                           zFract="0.34907102"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7592"
                           xFract="0.78042871"
                           y3="1.25752"
                           yFract="0.280376"
                           z3="7.69774"
                           zFract="0.34711236"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08766"
                           xFract="0.78075599"
                           y3="3.56706"
                           yFract="0.79530982"
                           z3="7.87443"
                           zFract="0.34775275"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36524"
                           xFract="0.27062373"
                           y3="3.42128"
                           yFract="0.76280679"
                           z3="9.95215"
                           zFract="0.45381544"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9886"
                           xFract="0.94101917"
                           y3="1.95162"
                           yFract="0.43513217"
                           z3="9.48745"
                           zFract="0.42678978"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.58604"
                           xFract="0.6826882"
                           y3="0.09542"
                           yFract="0.02127479"
                           z3="11.98993"
                           zFract="0.55481336"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.85662"
                           xFract="0.55139361"
                           y3="0.00787"
                           yFract="0.00175469"
                           z3="11.92781"
                           zFract="0.5541354"/>
                  </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="a12 a14" 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="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.208">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05263"
                           xFract="0.13731866"
                           y3="0.59593"
                           yFract="0.13286824"
                           z3="5.36638"
                           zFract="0.24898997"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34752"
                           xFract="0.13699886"
                           y3="2.85286"
                           yFract="0.63607217"
                           z3="5.52506"
                           zFract="0.24896593"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63593"
                           xFract="0.63597153"
                           y3="0.6029"
                           yFract="0.13442227"
                           z3="5.55223"
                           zFract="0.25028694"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9206"
                           xFract="0.6344067"
                           y3="2.85325"
                           yFract="0.63615912"
                           z3="5.68112"
                           zFract="0.24889879"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25821"
                           xFract="0.29705015"
                           y3="1.2563"
                           yFract="0.28010399"
                           z3="7.55019"
                           zFract="0.34737411"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49902"
                           xFract="0.28520892"
                           y3="3.52283"
                           yFract="0.78544833"
                           z3="7.74289"
                           zFract="0.34909411"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75847"
                           xFract="0.78032423"
                           y3="1.25719"
                           yFract="0.28030242"
                           z3="7.6977"
                           zFract="0.34711313"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08778"
                           xFract="0.78069922"
                           y3="3.56778"
                           yFract="0.79547036"
                           z3="7.87437"
                           zFract="0.34774837"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36463"
                           xFract="0.27050024"
                           y3="3.42133"
                           yFract="0.76281794"
                           z3="9.9524"
                           zFract="0.4538289"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98838"
                           xFract="0.94099108"
                           y3="1.95149"
                           yFract="0.43510319"
                           z3="9.48775"
                           zFract="0.42680478"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.58559"
                           xFract="0.68236797"
                           y3="0.09752"
                           yFract="0.02174301"
                           z3="11.98957"
                           zFract="0.55479418"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.85743"
                           xFract="0.55113817"
                           y3="0.01158"
                           yFract="0.00258187"
                           z3="11.9270"
                           zFract="0.55408868"/>
                  </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="a12 a14" 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="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.209">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05248"
                           xFract="0.13724635"
                           y3="0.59632"
                           yFract="0.13295519"
                           z3="5.36551"
                           zFract="0.24894873"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34761"
                           xFract="0.13696406"
                           y3="2.85333"
                           yFract="0.63617696"
                           z3="5.52497"
                           zFract="0.24896064"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6365"
                           xFract="0.63606174"
                           y3="0.60308"
                           yFract="0.1344624"
                           z3="5.55246"
                           zFract="0.25029584"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92048"
                           xFract="0.63436684"
                           y3="2.8534"
                           yFract="0.63619257"
                           z3="5.68125"
                           zFract="0.24890501"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25802"
                           xFract="0.29700898"
                           y3="1.25634"
                           yFract="0.28011291"
                           z3="7.54999"
                           zFract="0.34736517"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49895"
                           xFract="0.28521871"
                           y3="3.52262"
                           yFract="0.78540151"
                           z3="7.74337"
                           zFract="0.3491173"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75827"
                           xFract="0.78030889"
                           y3="1.25698"
                           yFract="0.2802556"
                           z3="7.6979"
                           zFract="0.34712349"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08795"
                           xFract="0.7807021"
                           y3="3.56805"
                           yFract="0.79553055"
                           z3="7.87432"
                           zFract="0.34774507"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3642"
                           xFract="0.270406"
                           y3="3.42143"
                           yFract="0.76284024"
                           z3="9.95258"
                           zFract="0.45383847"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98821"
                           xFract="0.94095377"
                           y3="1.95153"
                           yFract="0.4351121"
                           z3="9.48778"
                           zFract="0.42680662"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.58583"
                           xFract="0.68225"
                           y3="0.0990"
                           yFract="0.02207299"
                           z3="11.98934"
                           zFract="0.55478017"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.8574"
                           xFract="0.5508636"
                           y3="0.0140"
                           yFract="0.00312143"
                           z3="11.92638"
                           zFract="0.55405549"/>
                  </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="a12 a14" 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="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.210">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05206"
                           xFract="0.13704298"
                           y3="0.59742"
                           yFract="0.13320045"
                           z3="5.36301"
                           zFract="0.24883024"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34787"
                           xFract="0.13686439"
                           y3="2.85468"
                           yFract="0.63647795"
                           z3="5.5247"
                           zFract="0.2489449"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63813"
                           xFract="0.63631689"
                           y3="0.60362"
                           yFract="0.1345828"
                           z3="5.55311"
                           zFract="0.25032088"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92013"
                           xFract="0.63424919"
                           y3="2.85385"
                           yFract="0.6362929"
                           z3="5.68159"
                           zFract="0.2489213"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25746"
                           xFract="0.29688516"
                           y3="1.25648"
                           yFract="0.28014412"
                           z3="7.54943"
                           zFract="0.34734014"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49877"
                           xFract="0.28525166"
                           y3="3.52201"
                           yFract="0.7852655"
                           z3="7.74473"
                           zFract="0.34918296"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75769"
                           xFract="0.78026007"
                           y3="1.25641"
                           yFract="0.28012851"
                           z3="7.69848"
                           zFract="0.34715346"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08843"
                           xFract="0.78070938"
                           y3="3.56882"
                           yFract="0.79570223"
                           z3="7.87417"
                           zFract="0.34773533"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36297"
                           xFract="0.27013378"
                           y3="3.42174"
                           yFract="0.76290935"
                           z3="9.9531"
                           zFract="0.45386601"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98771"
                           xFract="0.94084711"
                           y3="1.95162"
                           yFract="0.43513217"
                           z3="9.48787"
                           zFract="0.42681215"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.58654"
                           xFract="0.68191414"
                           y3="0.10326"
                           yFract="0.0230228"
                           z3="11.98868"
                           zFract="0.55473989"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.85731"
                           xFract="0.55007321"
                           y3="0.02096"
                           yFract="0.00467323"
                           z3="11.92459"
                           zFract="0.55395973"/>
                  </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="a12 a14" 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="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.211">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05245"
                           xFract="0.13707395"
                           y3="0.59782"
                           yFract="0.13328963"
                           z3="5.36266"
                           zFract="0.24881194"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34809"
                           xFract="0.13688916"
                           y3="2.85484"
                           yFract="0.63651363"
                           z3="5.52468"
                           zFract="0.24894306"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63818"
                           xFract="0.63629546"
                           y3="0.6039"
                           yFract="0.13464523"
                           z3="5.55293"
                           zFract="0.25031178"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92012"
                           xFract="0.63421061"
                           y3="2.85418"
                           yFract="0.63636647"
                           z3="5.68177"
                           zFract="0.24892927"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25692"
                           xFract="0.2967741"
                           y3="1.25654"
                           yFract="0.2801575"
                           z3="7.54923"
                           zFract="0.34733217"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49894"
                           xFract="0.28529785"
                           y3="3.52189"
                           yFract="0.78523875"
                           z3="7.74493"
                           zFract="0.3491921"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75815"
                           xFract="0.78034678"
                           y3="1.25643"
                           yFract="0.28013297"
                           z3="7.69899"
                           zFract="0.34717615"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08851"
                           xFract="0.78076816"
                           y3="3.56843"
                           yFract="0.79561528"
                           z3="7.87423"
                           zFract="0.34773858"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3627"
                           xFract="0.27005715"
                           y3="3.42196"
                           yFract="0.7629584"
                           z3="9.95348"
                           zFract="0.45388434"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98744"
                           xFract="0.94076826"
                           y3="1.95186"
                           yFract="0.43518568"
                           z3="9.48741"
                           zFract="0.42679084"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.58677"
                           xFract="0.681822"
                           y3="0.10449"
                           yFract="0.02329704"
                           z3="11.98844"
                           zFract="0.55472586"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.85722"
                           xFract="0.54984035"
                           y3="0.0229"
                           yFract="0.00510577"
                           z3="11.92404"
                           zFract="0.55393081"/>
                  </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="a12 a14" 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="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.212">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0527"
                           xFract="0.13709341"
                           y3="0.59808"
                           yFract="0.1333476"
                           z3="5.36243"
                           zFract="0.24879994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34824"
                           xFract="0.13690705"
                           y3="2.85494"
                           yFract="0.63653592"
                           z3="5.52467"
                           zFract="0.24894199"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63822"
                           xFract="0.63628209"
                           y3="0.60409"
                           yFract="0.13468759"
                           z3="5.5528"
                           zFract="0.25030522"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9201"
                           xFract="0.6341812"
                           y3="2.85441"
                           yFract="0.63641775"
                           z3="5.68189"
                           zFract="0.2489346"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25655"
                           xFract="0.29669813"
                           y3="1.25658"
                           yFract="0.28016642"
                           z3="7.54909"
                           zFract="0.34732657"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49906"
                           xFract="0.28532994"
                           y3="3.52181"
                           yFract="0.78522091"
                           z3="7.74507"
                           zFract="0.34919849"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75846"
                           xFract="0.78040449"
                           y3="1.25645"
                           yFract="0.28013743"
                           z3="7.69934"
                           zFract="0.34719172"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08857"
                           xFract="0.78080975"
                           y3="3.56816"
                           yFract="0.79555508"
                           z3="7.87427"
                           zFract="0.34774074"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36252"
                           xFract="0.27000569"
                           y3="3.42211"
                           yFract="0.76299185"
                           z3="9.95373"
                           zFract="0.4538964"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98726"
                           xFract="0.94071569"
                           y3="1.95202"
                           yFract="0.43522135"
                           z3="9.48711"
                           zFract="0.42677695"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.58693"
                           xFract="0.68176186"
                           y3="0.10531"
                           yFract="0.02347986"
                           z3="11.98828"
                           zFract="0.55471648"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.85715"
                           xFract="0.54968132"
                           y3="0.02421"
                           yFract="0.00539785"
                           z3="11.92367"
                           zFract="0.55391138"/>
                  </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="a12 a14" 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="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.213">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05322"
                           xFract="0.13713508"
                           y3="0.59861"
                           yFract="0.13346577"
                           z3="5.36195"
                           zFract="0.24877492"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34853"
                           xFract="0.13693868"
                           y3="2.85516"
                           yFract="0.63658497"
                           z3="5.52465"
                           zFract="0.24893984"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63829"
                           xFract="0.63625453"
                           y3="0.60446"
                           yFract="0.13477008"
                           z3="5.55255"
                           zFract="0.25029261"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92008"
                           xFract="0.63412736"
                           y3="2.85486"
                           yFract="0.63651809"
                           z3="5.68213"
                           zFract="0.24894522"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25582"
                           xFract="0.296547"
                           y3="1.25667"
                           yFract="0.28018648"
                           z3="7.54882"
                           zFract="0.3473158"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4993"
                           xFract="0.28539522"
                           y3="3.52164"
                           yFract="0.78518301"
                           z3="7.74534"
                           zFract="0.34921081"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75907"
                           xFract="0.78051797"
                           y3="1.25649"
                           yFract="0.28014635"
                           z3="7.70002"
                           zFract="0.34722196"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08868"
                           xFract="0.78088877"
                           y3="3.56764"
                           yFract="0.79543914"
                           z3="7.87435"
                           zFract="0.34774507"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36216"
                           xFract="0.26990388"
                           y3="3.4224"
                           yFract="0.76305651"
                           z3="9.95424"
                           zFract="0.453921"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9869"
                           xFract="0.94061055"
                           y3="1.95234"
                           yFract="0.4352927"
                           z3="9.4865"
                           zFract="0.42674869"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.58724"
                           xFract="0.68163965"
                           y3="0.10695"
                           yFract="0.02384552"
                           z3="11.98796"
                           zFract="0.55469776"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.85702"
                           xFract="0.54936632"
                           y3="0.02682"
                           yFract="0.00597977"
                           z3="11.92292"
                           zFract="0.55387204"/>
                  </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="a12 a14" 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="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.214">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05403"
                           xFract="0.13723503"
                           y3="0.59912"
                           yFract="0.13357948"
                           z3="5.36216"
                           zFract="0.24878163"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34893"
                           xFract="0.13700713"
                           y3="2.85524"
                           yFract="0.63660281"
                           z3="5.52471"
                           zFract="0.24894138"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63804"
                           xFract="0.63615178"
                           y3="0.60495"
                           yFract="0.13487933"
                           z3="5.55229"
                           zFract="0.25028026"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92024"
                           xFract="0.63409387"
                           y3="2.85544"
                           yFract="0.6366474"
                           z3="5.68239"
                           zFract="0.24895605"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25552"
                           xFract="0.29651233"
                           y3="1.25646"
                           yFract="0.28013966"
                           z3="7.54831"
                           zFract="0.34729297"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49968"
                           xFract="0.28548312"
                           y3="3.52151"
                           yFract="0.78515402"
                           z3="7.74536"
                           zFract="0.34921087"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75956"
                           xFract="0.7806327"
                           y3="1.25631"
                           yFract="0.28010622"
                           z3="7.70032"
                           zFract="0.34723499"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0888"
                           xFract="0.78095084"
                           y3="3.56729"
                           yFract="0.79536111"
                           z3="7.8741"
                           zFract="0.34773352"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36181"
                           xFract="0.26979179"
                           y3="3.4228"
                           yFract="0.76314569"
                           z3="9.95498"
                           zFract="0.45395623"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98658"
                           xFract="0.94049315"
                           y3="1.95284"
                           yFract="0.43540418"
                           z3="9.48632"
                           zFract="0.4267403"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.58645"
                           xFract="0.68132033"
                           y3="0.10845"
                           yFract="0.02417996"
                           z3="11.98748"
                           zFract="0.5546749"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.85793"
                           xFract="0.54924904"
                           y3="0.02946"
                           yFract="0.00656839"
                           z3="11.92225"
                           zFract="0.55383341"/>
                  </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="a12 a14" 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="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.215">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05389"
                           xFract="0.13721796"
                           y3="0.59903"
                           yFract="0.13355941"
                           z3="5.36212"
                           zFract="0.2487803"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34886"
                           xFract="0.13699582"
                           y3="2.85522"
                           yFract="0.63659835"
                           z3="5.5247"
                           zFract="0.24894115"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63809"
                           xFract="0.63617033"
                           y3="0.60487"
                           yFract="0.1348615"
                           z3="5.55233"
                           zFract="0.25028213"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92021"
                           xFract="0.63409807"
                           y3="2.85535"
                           yFract="0.63662734"
                           z3="5.68235"
                           zFract="0.2489544"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25557"
                           xFract="0.29651755"
                           y3="1.2565"
                           yFract="0.28014858"
                           z3="7.5484"
                           zFract="0.347297"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49961"
                           xFract="0.28546736"
                           y3="3.52153"
                           yFract="0.78515848"
                           z3="7.74536"
                           zFract="0.34921104"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75948"
                           xFract="0.7806139"
                           y3="1.25634"
                           yFract="0.28011291"
                           z3="7.70027"
                           zFract="0.34723281"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08878"
                           xFract="0.78094031"
                           y3="3.56735"
                           yFract="0.79537448"
                           z3="7.87415"
                           zFract="0.34773583"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36187"
                           xFract="0.26981117"
                           y3="3.42273"
                           yFract="0.76313008"
                           z3="9.95486"
                           zFract="0.45395052"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98663"
                           xFract="0.9405117"
                           y3="1.95276"
                           yFract="0.43538634"
                           z3="9.48635"
                           zFract="0.4267417"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.58659"
                           xFract="0.68137516"
                           y3="0.1082"
                           yFract="0.02412422"
                           z3="11.98756"
                           zFract="0.55467869"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.85777"
                           xFract="0.54926809"
                           y3="0.02901"
                           yFract="0.00646805"
                           z3="11.92236"
                           zFract="0.55383981"/>
                  </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="a12 a14" 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="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.216">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05463"
                           xFract="0.1373166"
                           y3="0.59943"
                           yFract="0.1336486"
                           z3="5.36267"
                           zFract="0.24880343"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34924"
                           xFract="0.1370604"
                           y3="2.8553"
                           yFract="0.63661619"
                           z3="5.5248"
                           zFract="0.24894463"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63782"
                           xFract="0.63607148"
                           y3="0.60529"
                           yFract="0.13495514"
                           z3="5.55213"
                           zFract="0.25027278"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92045"
                           xFract="0.63408671"
                           y3="2.85587"
                           yFract="0.63674328"
                           z3="5.68255"
                           zFract="0.24896227"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25564"
                           xFract="0.29656773"
                           y3="1.25617"
                           yFract="0.280075"
                           z3="7.54793"
                           zFract="0.34727519"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49998"
                           xFract="0.28555333"
                           y3="3.5214"
                           yFract="0.78512949"
                           z3="7.74538"
                           zFract="0.34921113"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7597"
                           xFract="0.78069197"
                           y3="1.25602"
                           yFract="0.28004156"
                           z3="7.70018"
                           zFract="0.34722847"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08894"
                           xFract="0.78097901"
                           y3="3.56728"
                           yFract="0.79535888"
                           z3="7.87371"
                           zFract="0.34771474"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3616"
                           xFract="0.26971343"
                           y3="3.42314"
                           yFract="0.7632215"
                           z3="9.9555"
                           zFract="0.45398079"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98642"
                           xFract="0.94041446"
                           y3="1.95327"
                           yFract="0.43550005"
                           z3="9.48649"
                           zFract="0.42674805"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.5867"
                           xFract="0.68124316"
                           y3="0.10958"
                           yFract="0.0244319"
                           z3="11.98719"
                           zFract="0.55465862"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.85774"
                           xFract="0.54902239"
                           y3="0.03117"
                           yFract="0.00694965"
                           z3="11.92168"
                           zFract="0.55380423"/>
                  </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="a12 a14" 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="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.217">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05502"
                           xFract="0.13736757"
                           y3="0.59965"
                           yFract="0.13369765"
                           z3="5.36295"
                           zFract="0.24881514"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34944"
                           xFract="0.13709462"
                           y3="2.85534"
                           yFract="0.63662511"
                           z3="5.52485"
                           zFract="0.24894634"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63767"
                           xFract="0.63601694"
                           y3="0.60552"
                           yFract="0.13500642"
                           z3="5.55202"
                           zFract="0.25026764"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92058"
                           xFract="0.63408075"
                           y3="2.85615"
                           yFract="0.6368057"
                           z3="5.68266"
                           zFract="0.24896661"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25567"
                           xFract="0.29659241"
                           y3="1.2560"
                           yFract="0.2800371"
                           z3="7.54768"
                           zFract="0.3472636"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50017"
                           xFract="0.28559784"
                           y3="3.52133"
                           yFract="0.78511389"
                           z3="7.74539"
                           zFract="0.34921117"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75982"
                           xFract="0.78073516"
                           y3="1.25584"
                           yFract="0.28000143"
                           z3="7.70014"
                           zFract="0.34722654"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08902"
                           xFract="0.78099892"
                           y3="3.56724"
                           yFract="0.79534996"
                           z3="7.87348"
                           zFract="0.34770373"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36145"
                           xFract="0.26966"
                           y3="3.42336"
                           yFract="0.76327055"
                           z3="9.95583"
                           zFract="0.45399641"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.9863"
                           xFract="0.94036128"
                           y3="1.95354"
                           yFract="0.43556025"
                           z3="9.48657"
                           zFract="0.42675172"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.58676"
                           xFract="0.68117257"
                           y3="0.11032"
                           yFract="0.02459689"
                           z3="11.98699"
                           zFract="0.55464778"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.85773"
                           xFract="0.54889274"
                           y3="0.03232"
                           yFract="0.00720605"
                           z3="11.92132"
                           zFract="0.55378536"/>
                  </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="a12 a14" 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="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.218">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05581"
                           xFract="0.13747254"
                           y3="0.60008"
                           yFract="0.13379352"
                           z3="5.36353"
                           zFract="0.24883949"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34984"
                           xFract="0.13716195"
                           y3="2.85543"
                           yFract="0.63664517"
                           z3="5.52495"
                           zFract="0.24894976"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63739"
                           xFract="0.63591283"
                           y3="0.60597"
                           yFract="0.13510675"
                           z3="5.5518"
                           zFract="0.25025733"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92084"
                           xFract="0.63406882"
                           y3="2.85671"
                           yFract="0.63693056"
                           z3="5.68289"
                           zFract="0.24897577"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25574"
                           xFract="0.29664482"
                           y3="1.25565"
                           yFract="0.27995906"
                           z3="7.54717"
                           zFract="0.34723994"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50056"
                           xFract="0.28568768"
                           y3="3.5212"
                           yFract="0.7850849"
                           z3="7.74541"
                           zFract="0.34921121"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76006"
                           xFract="0.78081932"
                           y3="1.2555"
                           yFract="0.27992562"
                           z3="7.70005"
                           zFract="0.34722217"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08919"
                           xFract="0.78103956"
                           y3="3.56717"
                           yFract="0.79533435"
                           z3="7.87301"
                           zFract="0.3476812"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36116"
                           xFract="0.26955618"
                           y3="3.42379"
                           yFract="0.76336642"
                           z3="9.95651"
                           zFract="0.45402859"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98608"
                           xFract="0.94025766"
                           y3="1.95409"
                           yFract="0.43568288"
                           z3="9.48671"
                           zFract="0.42675804"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.58687"
                           xFract="0.68103058"
                           y3="0.11179"
                           yFract="0.02492464"
                           z3="11.98659"
                           zFract="0.55462615"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.85769"
                           xFract="0.54862956"
                           y3="0.03462"
                           yFract="0.00771886"
                           z3="11.9206"
                           zFract="0.55374769"/>
                  </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="a12 a14" 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="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.219">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05569"
                           xFract="0.13743712"
                           y3="0.60019"
                           yFract="0.13381805"
                           z3="5.36386"
                           zFract="0.24885521"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35005"
                           xFract="0.13716701"
                           y3="2.85575"
                           yFract="0.63671652"
                           z3="5.52498"
                           zFract="0.24895003"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63771"
                           xFract="0.63595803"
                           y3="0.60612"
                           yFract="0.1351402"
                           z3="5.55169"
                           zFract="0.25025097"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9211"
                           xFract="0.63411131"
                           y3="2.85678"
                           yFract="0.63694617"
                           z3="5.68282"
                           zFract="0.2489716"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25598"
                           xFract="0.29669344"
                           y3="1.25563"
                           yFract="0.27995461"
                           z3="7.54747"
                           zFract="0.34725342"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50064"
                           xFract="0.28572202"
                           y3="3.52103"
                           yFract="0.785047"
                           z3="7.74594"
                           zFract="0.34923625"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75995"
                           xFract="0.78082693"
                           y3="1.25524"
                           yFract="0.27986765"
                           z3="7.69972"
                           zFract="0.34720736"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08944"
                           xFract="0.7810779"
                           y3="3.56726"
                           yFract="0.79535442"
                           z3="7.87269"
                           zFract="0.34766524"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36099"
                           xFract="0.26948777"
                           y3="3.42411"
                           yFract="0.76343777"
                           z3="9.95632"
                           zFract="0.45401959"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98626"
                           xFract="0.94026803"
                           y3="1.95431"
                           yFract="0.43573193"
                           z3="9.48673"
                           zFract="0.4267581"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.58756"
                           xFract="0.68107179"
                           y3="0.11262"
                           yFract="0.0251097"
                           z3="11.9864"
                           zFract="0.55461381"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.85703"
                           xFract="0.54838091"
                           y3="0.03571"
                           yFract="0.00796188"
                           z3="11.92014"
                           zFract="0.55372608"/>
                  </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="a12 a14" 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="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.220">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05569"
                           xFract="0.13743712"
                           y3="0.60019"
                           yFract="0.13381805"
                           z3="5.36385"
                           zFract="0.24885474"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35004"
                           xFract="0.1371673"
                           y3="2.85573"
                           yFract="0.63671206"
                           z3="5.52498"
                           zFract="0.24895009"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6377"
                           xFract="0.63595721"
                           y3="0.60611"
                           yFract="0.13513797"
                           z3="5.5517"
                           zFract="0.25025148"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92108"
                           xFract="0.63410745"
                           y3="2.85678"
                           yFract="0.63694617"
                           z3="5.68282"
                           zFract="0.24897166"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25597"
                           xFract="0.29669151"
                           y3="1.25563"
                           yFract="0.27995461"
                           z3="7.54745"
                           zFract="0.34725251"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50064"
                           xFract="0.28572091"
                           y3="3.52104"
                           yFract="0.78504923"
                           z3="7.74592"
                           zFract="0.34923529"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75995"
                           xFract="0.78082582"
                           y3="1.25525"
                           yFract="0.27986988"
                           z3="7.69973"
                           zFract="0.34720782"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08943"
                           xFract="0.78107597"
                           y3="3.56726"
                           yFract="0.79535442"
                           z3="7.8727"
                           zFract="0.34766574"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3610"
                           xFract="0.26949082"
                           y3="3.4241"
                           yFract="0.76343554"
                           z3="9.95633"
                           zFract="0.45402005"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98625"
                           xFract="0.9402672"
                           y3="1.9543"
                           yFract="0.4357297"
                           z3="9.48673"
                           zFract="0.42675814"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.58754"
                           xFract="0.68107126"
                           y3="0.11259"
                           yFract="0.02510301"
                           z3="11.98641"
                           zFract="0.55461439"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.85706"
                           xFract="0.54839115"
                           y3="0.03567"
                           yFract="0.00795296"
                           z3="11.92016"
                           zFract="0.55372701"/>
                  </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="a12 a14" 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="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.221">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05548"
                           xFract="0.13739319"
                           y3="0.60022"
                           yFract="0.13382474"
                           z3="5.36406"
                           zFract="0.2488652"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35018"
                           xFract="0.13716438"
                           y3="2.8560"
                           yFract="0.63677226"
                           z3="5.5250"
                           zFract="0.24895018"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63804"
                           xFract="0.63601406"
                           y3="0.60619"
                           yFract="0.1351558"
                           z3="5.55162"
                           zFract="0.2502466"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92128"
                           xFract="0.63414833"
                           y3="2.85676"
                           yFract="0.63694171"
                           z3="5.68272"
                           zFract="0.2489664"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25618"
                           xFract="0.29672655"
                           y3="1.25568"
                           yFract="0.27996575"
                           z3="7.54782"
                           zFract="0.34726926"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50067"
                           xFract="0.28574226"
                           y3="3.5209"
                           yFract="0.78501802"
                           z3="7.74637"
                           zFract="0.34925666"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75985"
                           xFract="0.78082537"
                           y3="1.25508"
                           yFract="0.27983198"
                           z3="7.69946"
                           zFract="0.34719566"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08964"
                           xFract="0.78110768"
                           y3="3.56734"
                           yFract="0.79537225"
                           z3="7.87246"
                           zFract="0.34765368"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.3609"
                           xFract="0.26944594"
                           y3="3.42433"
                           yFract="0.76348682"
                           z3="9.95609"
                           zFract="0.45400864"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98643"
                           xFract="0.94028756"
                           y3="1.95443"
                           yFract="0.43575869"
                           z3="9.48669"
                           zFract="0.42675552"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.58745"
                           xFract="0.68099944"
                           y3="0.11308"
                           yFract="0.02521226"
                           z3="11.98622"
                           zFract="0.55460488"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.85716"
                           xFract="0.54832607"
                           y3="0.03643"
                           yFract="0.00812241"
                           z3="11.9199"
                           zFract="0.55371319"/>
                  </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="a12 a14" 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="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.222">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0550"
                           xFract="0.13729262"
                           y3="0.60029"
                           yFract="0.13384034"
                           z3="5.36454"
                           zFract="0.2488891"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35049"
                           xFract="0.13715879"
                           y3="2.85659"
                           yFract="0.63690381"
                           z3="5.52504"
                           zFract="0.24895019"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63881"
                           xFract="0.63614293"
                           y3="0.60637"
                           yFract="0.13519594"
                           z3="5.55144"
                           zFract="0.25023559"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92171"
                           xFract="0.63423591"
                           y3="2.85672"
                           yFract="0.63693279"
                           z3="5.68251"
                           zFract="0.24895533"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25666"
                           xFract="0.29680935"
                           y3="1.25577"
                           yFract="0.27998582"
                           z3="7.54866"
                           zFract="0.34730733"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50075"
                           xFract="0.28579216"
                           y3="3.52059"
                           yFract="0.7849489"
                           z3="7.74739"
                           zFract="0.34930504"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75963"
                           xFract="0.78082393"
                           y3="1.25471"
                           yFract="0.27974948"
                           z3="7.69886"
                           zFract="0.34716862"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09012"
                           xFract="0.78118049"
                           y3="3.56752"
                           yFract="0.79541239"
                           z3="7.87192"
                           zFract="0.34762654"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36068"
                           xFract="0.26934565"
                           y3="3.42485"
                           yFract="0.76360276"
                           z3="9.95556"
                           zFract="0.45398342"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98684"
                           xFract="0.94033462"
                           y3="1.95472"
                           yFract="0.43582334"
                           z3="9.4866"
                           zFract="0.42674961"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.58725"
                           xFract="0.68083638"
                           y3="0.1142"
                           yFract="0.02546197"
                           z3="11.98579"
                           zFract="0.55458331"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.85738"
                           xFract="0.54817536"
                           y3="0.03817"
                           yFract="0.00851036"
                           z3="11.9193"
                           zFract="0.55368136"/>
                  </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="a12 a14" 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="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.223">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05502"
                           xFract="0.13730093"
                           y3="0.60025"
                           yFract="0.13383142"
                           z3="5.36459"
                           zFract="0.24889146"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35054"
                           xFract="0.13716845"
                           y3="2.85659"
                           yFract="0.63690381"
                           z3="5.52507"
                           zFract="0.24895146"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63884"
                           xFract="0.63614651"
                           y3="0.60639"
                           yFract="0.1352004"
                           z3="5.55137"
                           zFract="0.25023217"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92176"
                           xFract="0.63424335"
                           y3="2.85674"
                           yFract="0.63693725"
                           z3="5.68246"
                           zFract="0.24895279"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25677"
                           xFract="0.2968284"
                           y3="1.25579"
                           yFract="0.27999028"
                           z3="7.54885"
                           zFract="0.34731594"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50084"
                           xFract="0.28580845"
                           y3="3.5206"
                           yFract="0.78495113"
                           z3="7.74732"
                           zFract="0.34930146"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75977"
                           xFract="0.78083767"
                           y3="1.25483"
                           yFract="0.27977624"
                           z3="7.69889"
                           zFract="0.34716943"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09018"
                           xFract="0.78119986"
                           y3="3.56745"
                           yFract="0.79539678"
                           z3="7.87183"
                           zFract="0.34762224"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.36071"
                           xFract="0.26934479"
                           y3="3.42491"
                           yFract="0.76361614"
                           z3="9.95574"
                           zFract="0.45399172"/>
                     <atom elementType="Cl"
                           id="a18"
                           x3="5.98677"
                           xFract="0.94031665"
                           y3="1.95476"
                           yFract="0.43583226"
                           z3="9.48644"
                           zFract="0.4267422"/>
                     <atom elementType="H"
                           id="a19"
                           x3="3.58713"
                           xFract="0.68078764"
                           y3="0.11443"
                           yFract="0.02551325"
                           z3="11.98567"
                           zFract="0.55457761"/>
                     <atom elementType="H"
                           id="a20"
                           x3="2.85749"
                           xFract="0.54815664"
                           y3="0.03853"
                           yFract="0.00859063"
                           z3="11.91917"
                           zFract="0.55367431"/>
                  </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="a12 a14" 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="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H2Cl2Cu16">
                     <atomArray count="2 2 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1087.6420000000003</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="20">-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 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="20">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 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="20">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 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="20">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 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">-31.63082892</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-31.61112952</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-31.62426245</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5128</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1344503E-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="1.05502"
                        xFract="0.13730093"
                        y3="0.60025"
                        yFract="0.13383142"
                        z3="5.36459"
                        zFract="0.24889146"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35054"
                        xFract="0.13716845"
                        y3="2.85659"
                        yFract="0.63690381"
                        z3="5.52507"
                        zFract="0.24895146"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.63884"
                        xFract="0.63614651"
                        y3="0.60639"
                        yFract="0.1352004"
                        z3="5.55137"
                        zFract="0.25023217"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92176"
                        xFract="0.63424335"
                        y3="2.85674"
                        yFract="0.63693725"
                        z3="5.68246"
                        zFract="0.24895279"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.25677"
                        xFract="0.2968284"
                        y3="1.25579"
                        yFract="0.27999028"
                        z3="7.54885"
                        zFract="0.34731594"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50084"
                        xFract="0.28580845"
                        y3="3.5206"
                        yFract="0.78495113"
                        z3="7.74732"
                        zFract="0.34930146"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.75977"
                        xFract="0.78083767"
                        y3="1.25483"
                        yFract="0.27977624"
                        z3="7.69889"
                        zFract="0.34716943"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09018"
                        xFract="0.78119986"
                        y3="3.56745"
                        yFract="0.79539678"
                        z3="7.87183"
                        zFract="0.34762224"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.36071"
                        xFract="0.26934479"
                        y3="3.42491"
                        yFract="0.76361614"
                        z3="9.95574"
                        zFract="0.45399172"/>
                  <atom elementType="Cl"
                        id="a18"
                        x3="5.98677"
                        xFract="0.94031665"
                        y3="1.95476"
                        yFract="0.43583226"
                        z3="9.48644"
                        zFract="0.4267422"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.58713"
                        xFract="0.68078764"
                        y3="0.11443"
                        yFract="0.02551325"
                        z3="11.98567"
                        zFract="0.55457761"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.85749"
                        xFract="0.54815664"
                        y3="0.03853"
                        yFract="0.00859063"
                        z3="11.91917"
                        zFract="0.55367431"/>
               </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="a12 a14" 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="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H2Cl2Cu16">
                  <atomArray count="2 2 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1087.6420000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
