<?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">2025-08-26T14:43:35.000</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="1.06597113"
                        xFract="0.13879355"
                        y3="0.60587342"
                        yFract="0.13508522"
                        z3="5.41191017"
                        zFract="0.2510816"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36731452"
                        xFract="0.14137277"
                        y3="2.84793436"
                        yFract="0.63497395"
                        z3="5.47565306"
                        zFract="0.24658752"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64091237"
                        xFract="0.63405104"
                        y3="0.62886495"
                        yFract="0.1402114"
                        z3="5.53187499"
                        zFract="0.24926947"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.91707329"
                        xFract="0.63382642"
                        y3="2.85233575"
                        yFract="0.63595528"
                        z3="5.68918535"
                        zFract="0.24929077"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23911028"
                        xFract="0.29215937"
                        y3="1.26708901"
                        yFract="0.2825095"
                        z3="7.62055821"
                        zFract="0.35072904"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52767845"
                        xFract="0.29126271"
                        y3="3.51820846"
                        yFract="0.78441791"
                        z3="7.78392901"
                        zFract="0.35095411"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80313591"
                        xFract="0.78651808"
                        y3="1.27917201"
                        yFract="0.28520352"
                        z3="7.84325381"
                        zFract="0.35381034"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09834163"
                        xFract="0.78668726"
                        y3="3.53224886"
                        yFract="0.78754835"
                        z3="7.79750004"
                        zFract="0.34415285"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.37719346"
                        xFract="0.43284901"
                        y3="1.98141752"
                        yFract="0.44177581"
                        z3="9.71784217"
                        zFract="0.44513816"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.17125614"
                        xFract="0.99229963"
                        y3="3.54857474"
                        yFract="0.79118836"
                        z3="9.93093477"
                        zFract="0.44162025"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.30324583"
                        xFract="0.94441888"
                        y3="4.20944923"
                        yFract="0.93853659"
                        z3="9.88700907"
                        zFract="0.43806458"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" 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 a17" order="S"/>
               </bondArray>
               <formula concise="H2ClCu16">
                  <atomArray count="2 1 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1052.1890000000003</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="1.06597115"
                        xFract="0.13879355"
                        y3="0.60587344"
                        yFract="0.13508522"
                        z3="5.41191026"
                        zFract="0.2510816"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36731451"
                        xFract="0.14137277"
                        y3="2.84793434"
                        yFract="0.63497395"
                        z3="5.47565303"
                        zFract="0.24658752"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64091239"
                        xFract="0.63405104"
                        y3="0.62886495"
                        yFract="0.1402114"
                        z3="5.53187495"
                        zFract="0.24926947"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.91707327"
                        xFract="0.63382642"
                        y3="2.85233575"
                        yFract="0.63595528"
                        z3="5.68918535"
                        zFract="0.24929077"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23911026"
                        xFract="0.29215937"
                        y3="1.267089"
                        yFract="0.2825095"
                        z3="7.62055823"
                        zFract="0.35072904"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52767847"
                        xFract="0.29126272"
                        y3="3.51820845"
                        yFract="0.78441791"
                        z3="7.78392905"
                        zFract="0.35095411"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80313589"
                        xFract="0.78651808"
                        y3="1.27917201"
                        yFract="0.28520352"
                        z3="7.84325387"
                        zFract="0.35381034"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09834164"
                        xFract="0.78668726"
                        y3="3.53224887"
                        yFract="0.78754835"
                        z3="7.79749995"
                        zFract="0.34415285"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.37719348"
                        xFract="0.43284901"
                        y3="1.98141753"
                        yFract="0.44177581"
                        z3="9.71784209"
                        zFract="0.44513816"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.17125614"
                        xFract="0.99229963"
                        y3="3.54857474"
                        yFract="0.79118836"
                        z3="9.93093481"
                        zFract="0.44162025"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.30324583"
                        xFract="0.94441888"
                        y3="4.20944924"
                        yFract="0.93853659"
                        z3="9.88700913"
                        zFract="0.43806458"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" 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 a17" order="S"/>
               </bondArray>
               <formula concise="H2ClCu16">
                  <atomArray count="2 1 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1052.1890000000003</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">185.0000</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 1 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="1.06597"
                           xFract="0.13879371"
                           y3="0.60587"
                           yFract="0.13508446"
                           z3="5.41191"
                           zFract="0.2510816"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36731"
                           xFract="0.14137238"
                           y3="2.84793"
                           yFract="0.63497298"
                           z3="5.47565"
                           zFract="0.2465874"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64091"
                           xFract="0.63405113"
                           y3="0.62886"
                           yFract="0.1402103"
                           z3="5.53187"
                           zFract="0.24926925"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91707"
                           xFract="0.63382531"
                           y3="2.85234"
                           yFract="0.63595623"
                           z3="5.68919"
                           zFract="0.24929099"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23911"
                           xFract="0.2921592"
                           y3="1.26709"
                           yFract="0.28250972"
                           z3="7.62056"
                           zFract="0.35072912"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52768"
                           xFract="0.29126284"
                           y3="3.51821"
                           yFract="0.78441825"
                           z3="7.78393"
                           zFract="0.35095415"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80314"
                           xFract="0.78651909"
                           y3="1.27917"
                           yFract="0.28520307"
                           z3="7.84325"
                           zFract="0.35381015"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09834"
                           xFract="0.78668682"
                           y3="3.53225"
                           yFract="0.78754861"
                           z3="7.7975"
                           zFract="0.34415285"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.37719"
                           xFract="0.43284807"
                           y3="1.98142"
                           yFract="0.44177636"
                           z3="9.71784"
                           zFract="0.44513806"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.17126"
                           xFract="0.9923009"
                           y3="3.54857"
                           yFract="0.7911873"
                           z3="9.93093"
                           zFract="0.44162002"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30325"
                           xFract="0.9444196"
                           y3="4.20945"
                           yFract="0.93853676"
                           z3="9.88701"
                           zFract="0.43806461"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06462"
                           xFract="0.13848607"
                           y3="0.60629"
                           yFract="0.1351781"
                           z3="5.41509"
                           zFract="0.25123473"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36617"
                           xFract="0.14108979"
                           y3="2.84849"
                           yFract="0.63509783"
                           z3="5.47892"
                           zFract="0.24674393"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64204"
                           xFract="0.63432179"
                           y3="0.62839"
                           yFract="0.1401055"
                           z3="5.53199"
                           zFract="0.24927243"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91794"
                           xFract="0.63406792"
                           y3="2.85167"
                           yFract="0.63580685"
                           z3="5.68958"
                           zFract="0.24930799"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23733"
                           xFract="0.29175955"
                           y3="1.26759"
                           yFract="0.2826212"
                           z3="7.61915"
                           zFract="0.35066694"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52877"
                           xFract="0.29130253"
                           y3="3.51975"
                           yFract="0.78476161"
                           z3="7.77976"
                           zFract="0.35075182"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80546"
                           xFract="0.78686655"
                           y3="1.28008"
                           yFract="0.28540596"
                           z3="7.83939"
                           zFract="0.35361994"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09897"
                           xFract="0.78692967"
                           y3="3.53116"
                           yFract="0.78730558"
                           z3="7.79572"
                           zFract="0.34406893"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38409"
                           xFract="0.43523491"
                           y3="1.97194"
                           yFract="0.43966271"
                           z3="9.71583"
                           zFract="0.44503922"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.16168"
                           xFract="0.99294771"
                           y3="3.52607"
                           yFract="0.78617072"
                           z3="9.93583"
                           zFract="0.44191628"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30412"
                           xFract="0.94121262"
                           y3="4.23984"
                           yFract="0.9453125"
                           z3="9.88793"
                           zFract="0.43805472"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06386"
                           xFract="0.1383136"
                           y3="0.60652"
                           yFract="0.13522938"
                           z3="5.41688"
                           zFract="0.25132094"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36553"
                           xFract="0.14093163"
                           y3="2.8488"
                           yFract="0.63516695"
                           z3="5.48076"
                           zFract="0.24683201"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64267"
                           xFract="0.63447247"
                           y3="0.62813"
                           yFract="0.14004753"
                           z3="5.53206"
                           zFract="0.24927435"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91843"
                           xFract="0.63420485"
                           y3="2.85129"
                           yFract="0.63572212"
                           z3="5.68981"
                           zFract="0.24931805"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23634"
                           xFract="0.29153705"
                           y3="1.26787"
                           yFract="0.28268363"
                           z3="7.61835"
                           zFract="0.35063161"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52938"
                           xFract="0.29132384"
                           y3="3.52062"
                           yFract="0.78495559"
                           z3="7.77742"
                           zFract="0.35063828"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80676"
                           xFract="0.78706235"
                           y3="1.28058"
                           yFract="0.28551744"
                           z3="7.83722"
                           zFract="0.35351304"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09933"
                           xFract="0.78706702"
                           y3="3.53055"
                           yFract="0.78716957"
                           z3="7.79472"
                           zFract="0.34402176"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.38796"
                           xFract="0.43657394"
                           y3="1.96662"
                           yFract="0.43847656"
                           z3="9.71469"
                           zFract="0.44498318"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.1563"
                           xFract="0.99331143"
                           y3="3.51343"
                           yFract="0.78335251"
                           z3="9.93857"
                           zFract="0.4420821"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.30461"
                           xFract="0.93941151"
                           y3="4.25691"
                           yFract="0.94911842"
                           z3="9.88844"
                           zFract="0.43804885"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06231"
                           xFract="0.13795618"
                           y3="0.60704"
                           yFract="0.13534532"
                           z3="5.42055"
                           zFract="0.25149758"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36425"
                           xFract="0.14061642"
                           y3="2.84941"
                           yFract="0.63530296"
                           z3="5.4846"
                           zFract="0.24701574"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64394"
                           xFract="0.63477686"
                           y3="0.6276"
                           yFract="0.13992937"
                           z3="5.53209"
                           zFract="0.24927298"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91943"
                           xFract="0.63448259"
                           y3="2.85053"
                           yFract="0.63555267"
                           z3="5.69012"
                           zFract="0.24933105"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23439"
                           xFract="0.29109343"
                           y3="1.26847"
                           yFract="0.28281741"
                           z3="7.61658"
                           zFract="0.35055278"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53047"
                           xFract="0.29132244"
                           y3="3.52253"
                           yFract="0.78538144"
                           z3="7.77255"
                           zFract="0.35040232"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8096"
                           xFract="0.78750034"
                           y3="1.28158"
                           yFract="0.2857404"
                           z3="7.83244"
                           zFract="0.3532778"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10033"
                           xFract="0.7873914"
                           y3="3.52937"
                           yFract="0.78690648"
                           z3="7.79304"
                           zFract="0.34394163"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.39602"
                           xFract="0.43937052"
                           y3="1.95547"
                           yFract="0.43599056"
                           z3="9.71228"
                           zFract="0.44486492"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.15135"
                           xFract="0.9917847"
                           y3="3.51856"
                           yFract="0.78449629"
                           z3="9.94225"
                           zFract="0.44226133"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.29905"
                           xFract="0.93789569"
                           y3="4.26088"
                           yFract="0.95000357"
                           z3="9.89142"
                           zFract="0.43819877"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05764"
                           xFract="0.13688008"
                           y3="0.6086"
                           yFract="0.13569314"
                           z3="5.43155"
                           zFract="0.2520271"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36043"
                           xFract="0.13967133"
                           y3="2.85127"
                           yFract="0.63571766"
                           z3="5.49613"
                           zFract="0.24756729"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64777"
                           xFract="0.63569168"
                           y3="0.62603"
                           yFract="0.13957932"
                           z3="5.53218"
                           zFract="0.2492688"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92244"
                           xFract="0.63531773"
                           y3="2.84825"
                           yFract="0.63504432"
                           z3="5.69107"
                           zFract="0.24937097"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22854"
                           xFract="0.28976143"
                           y3="1.27028"
                           yFract="0.28322096"
                           z3="7.61126"
                           zFract="0.3503158"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53372"
                           xFract="0.29131548"
                           y3="3.52825"
                           yFract="0.78665677"
                           z3="7.75793"
                           zFract="0.34969406"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81812"
                           xFract="0.78881321"
                           y3="1.28459"
                           yFract="0.28641151"
                           z3="7.8181"
                           zFract="0.35257206"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10334"
                           xFract="0.78836426"
                           y3="3.52585"
                           yFract="0.78612166"
                           z3="7.78801"
                           zFract="0.34370166"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42023"
                           xFract="0.44776716"
                           y3="1.92201"
                           yFract="0.42853034"
                           z3="9.70506"
                           zFract="0.44451052"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.13648"
                           xFract="0.98720065"
                           y3="3.53395"
                           yFract="0.78792764"
                           z3="9.9533"
                           zFract="0.44279953"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.28239"
                           xFract="0.93335319"
                           y3="4.27278"
                           yFract="0.95265679"
                           z3="9.90034"
                           zFract="0.43864754"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.0483"
                           xFract="0.13472898"
                           y3="0.61171"
                           yFract="0.13638654"
                           z3="5.45357"
                           zFract="0.25308709"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35278"
                           xFract="0.13778032"
                           y3="2.85498"
                           yFract="0.63654484"
                           z3="5.51919"
                           zFract="0.24867044"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65542"
                           xFract="0.63751938"
                           y3="0.62289"
                           yFract="0.13887923"
                           z3="5.53236"
                           zFract="0.24926045"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92846"
                           xFract="0.63698913"
                           y3="2.84368"
                           yFract="0.6340254"
                           z3="5.69295"
                           zFract="0.24944987"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21685"
                           xFract="0.28710048"
                           y3="1.27389"
                           yFract="0.28402585"
                           z3="7.60061"
                           zFract="0.34984136"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54022"
                           xFract="0.29130157"
                           y3="3.53969"
                           yFract="0.78920742"
                           z3="7.72869"
                           zFract="0.34827755"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83515"
                           xFract="0.79143923"
                           y3="1.29059"
                           yFract="0.28774927"
                           z3="7.78943"
                           zFract="0.35116112"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10937"
                           xFract="0.79031191"
                           y3="3.51881"
                           yFract="0.78455203"
                           z3="7.77794"
                           zFract="0.34322122"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.46864"
                           xFract="0.46455739"
                           y3="1.8551"
                           yFract="0.41361212"
                           z3="9.6906"
                           zFract="0.4438008"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.10675"
                           xFract="0.97803559"
                           y3="3.56472"
                           yFract="0.7947881"
                           z3="9.97539"
                           zFract="0.44387546"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.24905"
                           xFract="0.92426431"
                           y3="4.29658"
                           yFract="0.95796322"
                           z3="9.91819"
                           zFract="0.43954561"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.04393"
                           xFract="0.13372198"
                           y3="0.61317"
                           yFract="0.13671206"
                           z3="5.46387"
                           zFract="0.2535829"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3492"
                           xFract="0.13689606"
                           y3="2.85671"
                           yFract="0.63693056"
                           z3="5.52998"
                           zFract="0.24918663"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6590"
                           xFract="0.63837476"
                           y3="0.62142"
                           yFract="0.13855148"
                           z3="5.53245"
                           zFract="0.24925682"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93128"
                           xFract="0.63777199"
                           y3="2.84154"
                           yFract="0.63354827"
                           z3="5.69384"
                           zFract="0.24948727"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21138"
                           xFract="0.28585416"
                           y3="1.27559"
                           yFract="0.28440488"
                           z3="7.59563"
                           zFract="0.3496195"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54326"
                           xFract="0.29129511"
                           y3="3.54504"
                           yFract="0.79040026"
                           z3="7.71501"
                           zFract="0.34761483"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84312"
                           xFract="0.79266798"
                           y3="1.2934"
                           yFract="0.28837578"
                           z3="7.77601"
                           zFract="0.35050068"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11219"
                           xFract="0.7912225"
                           y3="3.51552"
                           yFract="0.78381849"
                           z3="7.77323"
                           zFract="0.34299651"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.49129"
                           xFract="0.47241476"
                           y3="1.82378"
                           yFract="0.40662903"
                           z3="9.68384"
                           zFract="0.44346902"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.09283"
                           xFract="0.97374404"
                           y3="3.57913"
                           yFract="0.79800095"
                           z3="9.98573"
                           zFract="0.44437909"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.23345"
                           xFract="0.92001115"
                           y3="4.30772"
                           yFract="0.96044699"
                           z3="9.92655"
                           zFract="0.43996619"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04695"
                           xFract="0.13417923"
                           y3="0.61431"
                           yFract="0.13696624"
                           z3="5.45695"
                           zFract="0.25324601"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35195"
                           xFract="0.1376976"
                           y3="2.85428"
                           yFract="0.63638877"
                           z3="5.52671"
                           zFract="0.24902857"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65651"
                           xFract="0.63776232"
                           y3="0.6226"
                           yFract="0.13881457"
                           z3="5.52895"
                           zFract="0.24909701"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93066"
                           xFract="0.63749886"
                           y3="2.84292"
                           yFract="0.63385595"
                           z3="5.68671"
                           zFract="0.24915058"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21858"
                           xFract="0.28709842"
                           y3="1.27692"
                           yFract="0.28470141"
                           z3="7.59833"
                           zFract="0.34972381"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54378"
                           xFract="0.29185099"
                           y3="3.54094"
                           yFract="0.78948612"
                           z3="7.7148"
                           zFract="0.34761028"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84134"
                           xFract="0.79194624"
                           y3="1.2968"
                           yFract="0.28913385"
                           z3="7.76889"
                           zFract="0.35016444"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11347"
                           xFract="0.79110456"
                           y3="3.51881"
                           yFract="0.78455203"
                           z3="7.77617"
                           zFract="0.34312594"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.49786"
                           xFract="0.47405588"
                           y3="1.82044"
                           yFract="0.40588435"
                           z3="9.66927"
                           zFract="0.44276867"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.0872"
                           xFract="0.97192925"
                           y3="3.58567"
                           yFract="0.7994591"
                           z3="9.99613"
                           zFract="0.44487477"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.22328"
                           xFract="0.91893127"
                           y3="4.29974"
                           yFract="0.95866777"
                           z3="9.93793"
                           zFract="0.44054543"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05061"
                           xFract="0.13473132"
                           y3="0.61571"
                           yFract="0.13727838"
                           z3="5.44852"
                           zFract="0.25283563"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35529"
                           xFract="0.13867317"
                           y3="2.85131"
                           yFract="0.63572658"
                           z3="5.52272"
                           zFract="0.24883577"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65348"
                           xFract="0.63701771"
                           y3="0.62403"
                           yFract="0.1391334"
                           z3="5.52469"
                           zFract="0.24890251"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9299"
                           xFract="0.63716535"
                           y3="2.8446"
                           yFract="0.63423052"
                           z3="5.67804"
                           zFract="0.24874118"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22735"
                           xFract="0.28861288"
                           y3="1.27855"
                           yFract="0.28506484"
                           z3="7.60161"
                           zFract="0.34985043"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54441"
                           xFract="0.2925281"
                           y3="3.53594"
                           yFract="0.78837133"
                           z3="7.71455"
                           zFract="0.34760503"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83918"
                           xFract="0.79106885"
                           y3="1.30094"
                           yFract="0.2900569"
                           z3="7.76023"
                           zFract="0.34975544"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11503"
                           xFract="0.7909608"
                           y3="3.52282"
                           yFract="0.7854461"
                           z3="7.77974"
                           zFract="0.34328306"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.50586"
                           xFract="0.47605343"
                           y3="1.81638"
                           yFract="0.40497913"
                           z3="9.65154"
                           zFract="0.4419164"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.08033"
                           xFract="0.96971703"
                           y3="3.59363"
                           yFract="0.80123386"
                           z3="10.00879"
                           zFract="0.44547821"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.21089"
                           xFract="0.91761433"
                           y3="4.29003"
                           yFract="0.95650284"
                           z3="9.95179"
                           zFract="0.44125089"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05167"
                           xFract="0.13489849"
                           y3="0.61605"
                           yFract="0.13735418"
                           z3="5.44614"
                           zFract="0.25271979"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35619"
                           xFract="0.13893158"
                           y3="2.85055"
                           yFract="0.63555713"
                           z3="5.52153"
                           zFract="0.24877833"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65265"
                           xFract="0.63682171"
                           y3="0.62435"
                           yFract="0.13920475"
                           z3="5.52349"
                           zFract="0.24884779"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92977"
                           xFract="0.63707802"
                           y3="2.84516"
                           yFract="0.63435538"
                           z3="5.67567"
                           zFract="0.24862887"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22966"
                           xFract="0.28902171"
                           y3="1.27889"
                           yFract="0.28514064"
                           z3="7.60242"
                           zFract="0.34988139"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5446"
                           xFract="0.29270033"
                           y3="3.53472"
                           yFract="0.78809932"
                           z3="7.71446"
                           zFract="0.34760227"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83889"
                           xFract="0.7908995"
                           y3="1.30196"
                           yFract="0.29028432"
                           z3="7.75755"
                           zFract="0.34962821"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11549"
                           xFract="0.79092201"
                           y3="3.52397"
                           yFract="0.7857025"
                           z3="7.78055"
                           zFract="0.34331801"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.50776"
                           xFract="0.47646962"
                           y3="1.81594"
                           yFract="0.40488103"
                           z3="9.64656"
                           zFract="0.44167685"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.07778"
                           xFract="0.9693984"
                           y3="3.59206"
                           yFract="0.80088381"
                           z3="10.01289"
                           zFract="0.44568151"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.2081"
                           xFract="0.91703163"
                           y3="4.29042"
                           yFract="0.95658979"
                           z3="9.95569"
                           zFract="0.44144217"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05484"
                           xFract="0.13539917"
                           y3="0.61706"
                           yFract="0.13757937"
                           z3="5.43899"
                           zFract="0.25237184"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35888"
                           xFract="0.13970374"
                           y3="2.84828"
                           yFract="0.63505101"
                           z3="5.51797"
                           zFract="0.24860651"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65015"
                           xFract="0.63623399"
                           y3="0.62529"
                           yFract="0.13941433"
                           z3="5.51987"
                           zFract="0.24868275"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92939"
                           xFract="0.63681464"
                           y3="2.84687"
                           yFract="0.63473664"
                           z3="5.66856"
                           zFract="0.24829188"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2366"
                           xFract="0.29025013"
                           y3="1.27991"
                           yFract="0.28536806"
                           z3="7.60485"
                           zFract="0.34997424"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54514"
                           xFract="0.29320788"
                           y3="3.53109"
                           yFract="0.78728997"
                           z3="7.71418"
                           zFract="0.34759357"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83803"
                           xFract="0.79039339"
                           y3="1.30502"
                           yFract="0.29096657"
                           z3="7.74953"
                           zFract="0.34924744"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11687"
                           xFract="0.79080564"
                           y3="3.52742"
                           yFract="0.78647171"
                           z3="7.78299"
                           zFract="0.34342331"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.51347"
                           xFract="0.47772013"
                           y3="1.81462"
                           yFract="0.40458672"
                           z3="9.63164"
                           zFract="0.44095911"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.07012"
                           xFract="0.9684395"
                           y3="3.58736"
                           yFract="0.7998359"
                           z3="10.02518"
                           zFract="0.44629093"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.19972"
                           xFract="0.91528048"
                           y3="4.2916"
                           yFract="0.95685288"
                           z3="9.96739"
                           zFract="0.44201603"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06117"
                           xFract="0.13639749"
                           y3="0.61909"
                           yFract="0.13803198"
                           z3="5.4247"
                           zFract="0.25167642"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36427"
                           xFract="0.14125112"
                           y3="2.84373"
                           yFract="0.63403655"
                           z3="5.51084"
                           zFract="0.24826238"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64516"
                           xFract="0.63505937"
                           y3="0.62718"
                           yFract="0.13983572"
                           z3="5.51263"
                           zFract="0.24835263"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92862"
                           xFract="0.63628705"
                           y3="2.85028"
                           yFract="0.63549693"
                           z3="5.65433"
                           zFract="0.24761747"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25048"
                           xFract="0.29270919"
                           y3="1.28193"
                           yFract="0.28581844"
                           z3="7.6097"
                           zFract="0.35015949"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54624"
                           xFract="0.29422908"
                           y3="3.52381"
                           yFract="0.78566683"
                           z3="7.71363"
                           zFract="0.34757663"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8363"
                           xFract="0.78937923"
                           y3="1.31114"
                           yFract="0.29233109"
                           z3="7.73349"
                           zFract="0.34848594"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11964"
                           xFract="0.79057594"
                           y3="3.53431"
                           yFract="0.7880079"
                           z3="7.78786"
                           zFract="0.34363343"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.52488"
                           xFract="0.48021922"
                           y3="1.81198"
                           yFract="0.40399811"
                           z3="9.60179"
                           zFract="0.43952318"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.05479"
                           xFract="0.96652086"
                           y3="3.57795"
                           yFract="0.79773785"
                           z3="10.04976"
                           zFract="0.44750982"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.18295"
                           xFract="0.91177625"
                           y3="4.29396"
                           yFract="0.95737907"
                           z3="9.9908"
                           zFract="0.44316425"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.07383"
                           xFract="0.13839301"
                           y3="0.62316"
                           yFract="0.13893943"
                           z3="5.39612"
                           zFract="0.25028555"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37503"
                           xFract="0.1443409"
                           y3="2.83464"
                           yFract="0.63200985"
                           z3="5.49658"
                           zFract="0.24757416"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63517"
                           xFract="0.6327093"
                           y3="0.63095"
                           yFract="0.14067628"
                           z3="5.49815"
                           zFract="0.24769244"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92708"
                           xFract="0.63523299"
                           y3="2.85709"
                           yFract="0.63701529"
                           z3="5.62587"
                           zFract="0.24626866"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27824"
                           xFract="0.2976251"
                           y3="1.28599"
                           yFract="0.28672366"
                           z3="7.61939"
                           zFract="0.35052948"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54843"
                           xFract="0.29626953"
                           y3="3.50925"
                           yFract="0.78242054"
                           z3="7.71252"
                           zFract="0.34754229"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83285"
                           xFract="0.78735284"
                           y3="1.32338"
                           yFract="0.29506011"
                           z3="7.7014"
                           zFract="0.34696242"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12518"
                           xFract="0.79011543"
                           y3="3.5481"
                           yFract="0.79108251"
                           z3="7.7976"
                           zFract="0.34405365"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.5477"
                           xFract="0.4852174"
                           y3="1.8067"
                           yFract="0.40282088"
                           z3="9.54209"
                           zFract="0.43665132"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.02414"
                           xFract="0.9626844"
                           y3="3.55914"
                           yFract="0.79354399"
                           z3="10.09893"
                           zFract="0.44994802"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.14943"
                           xFract="0.90477053"
                           y3="4.29869"
                           yFract="0.95843367"
                           z3="10.0376"
                           zFract="0.44545968"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.0655"
                           xFract="0.13708023"
                           y3="0.62048"
                           yFract="0.13834189"
                           z3="5.41493"
                           zFract="0.25120095"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36795"
                           xFract="0.14230687"
                           y3="2.84063"
                           yFract="0.63334537"
                           z3="5.50596"
                           zFract="0.24802685"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64175"
                           xFract="0.63425684"
                           y3="0.62847"
                           yFract="0.14012334"
                           z3="5.50768"
                           zFract="0.24812693"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9281"
                           xFract="0.63592774"
                           y3="2.85261"
                           yFract="0.63601643"
                           z3="5.6446"
                           zFract="0.24715631"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25997"
                           xFract="0.29438951"
                           y3="1.28332"
                           yFract="0.28612835"
                           z3="7.61301"
                           zFract="0.35028585"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54699"
                           xFract="0.29492716"
                           y3="3.51883"
                           yFract="0.78455649"
                           z3="7.71325"
                           zFract="0.34756486"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83512"
                           xFract="0.78868575"
                           y3="1.31533"
                           yFract="0.29326529"
                           z3="7.72252"
                           zFract="0.34796511"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12154"
                           xFract="0.79041905"
                           y3="3.53903"
                           yFract="0.78906027"
                           z3="7.79119"
                           zFract="0.34377707"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.53268"
                           xFract="0.48192821"
                           y3="1.81017"
                           yFract="0.40359455"
                           z3="9.58138"
                           zFract="0.43854137"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.04431"
                           xFract="0.9652089"
                           y3="3.57152"
                           yFract="0.79630422"
                           z3="10.06657"
                           zFract="0.44834338"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.17149"
                           xFract="0.90938077"
                           y3="4.29558"
                           yFract="0.95774026"
                           z3="10.0068"
                           zFract="0.44394901"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06631"
                           xFract="0.13723238"
                           y3="0.62052"
                           yFract="0.13835081"
                           z3="5.4134"
                           zFract="0.25112641"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36802"
                           xFract="0.14229485"
                           y3="2.84086"
                           yFract="0.63339665"
                           z3="5.50531"
                           zFract="0.24799561"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64166"
                           xFract="0.6343183"
                           y3="0.62776"
                           yFract="0.13996504"
                           z3="5.50632"
                           zFract="0.24806425"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92906"
                           xFract="0.63598229"
                           y3="2.85379"
                           yFract="0.63627952"
                           z3="5.64279"
                           zFract="0.24706623"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25994"
                           xFract="0.29446367"
                           y3="1.2826"
                           yFract="0.28596782"
                           z3="7.61149"
                           zFract="0.35021547"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54749"
                           xFract="0.29483946"
                           y3="3.52049"
                           yFract="0.7849266"
                           z3="7.71134"
                           zFract="0.34747059"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83941"
                           xFract="0.78953845"
                           y3="1.31512"
                           yFract="0.29321846"
                           z3="7.71536"
                           zFract="0.34761549"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12281"
                           xFract="0.79055574"
                           y3="3.54001"
                           yFract="0.78927877"
                           z3="7.78999"
                           zFract="0.34371519"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.53424"
                           xFract="0.48191105"
                           y3="1.81304"
                           yFract="0.40423445"
                           z3="9.57672"
                           zFract="0.43831236"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.03996"
                           xFract="0.96472776"
                           y3="3.56828"
                           yFract="0.79558184"
                           z3="10.0747"
                           zFract="0.44874467"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.16668"
                           xFract="0.90866077"
                           y3="4.29369"
                           yFract="0.95731887"
                           z3="10.01481"
                           zFract="0.44434371"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06875"
                           xFract="0.13769189"
                           y3="0.62063"
                           yFract="0.13837534"
                           z3="5.40881"
                           zFract="0.25090276"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36823"
                           xFract="0.14225771"
                           y3="2.84156"
                           yFract="0.63355273"
                           z3="5.50334"
                           zFract="0.24790095"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64139"
                           xFract="0.63450377"
                           y3="0.62562"
                           yFract="0.13948791"
                           z3="5.50226"
                           zFract="0.24787718"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93194"
                           xFract="0.63614591"
                           y3="2.85733"
                           yFract="0.6370688"
                           z3="5.63735"
                           zFract="0.24679552"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25987"
                           xFract="0.29469115"
                           y3="1.28043"
                           yFract="0.285484"
                           z3="7.60691"
                           zFract="0.35000335"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54902"
                           xFract="0.29458106"
                           y3="3.52548"
                           yFract="0.78603917"
                           z3="7.70562"
                           zFract="0.34718815"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85227"
                           xFract="0.79209352"
                           y3="1.3145"
                           yFract="0.29308023"
                           z3="7.69389"
                           zFract="0.34656712"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12664"
                           xFract="0.79096744"
                           y3="3.54297"
                           yFract="0.78993873"
                           z3="7.78639"
                           zFract="0.34352946"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.53891"
                           xFract="0.48185765"
                           y3="1.82165"
                           yFract="0.40615413"
                           z3="9.56276"
                           zFract="0.43762629"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.02691"
                           xFract="0.96328434"
                           y3="3.55856"
                           yFract="0.79341467"
                           z3="10.09907"
                           zFract="0.44994759"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.15224"
                           xFract="0.90649993"
                           y3="4.28801"
                           yFract="0.95605246"
                           z3="10.03886"
                           zFract="0.44552881"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.07362"
                           xFract="0.13861008"
                           y3="0.62084"
                           yFract="0.13842216"
                           z3="5.39962"
                           zFract="0.25045506"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36866"
                           xFract="0.14218646"
                           y3="2.84295"
                           yFract="0.63386264"
                           z3="5.49941"
                           zFract="0.24771209"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64085"
                           xFract="0.6348725"
                           y3="0.62136"
                           yFract="0.1385381"
                           z3="5.49413"
                           zFract="0.24750252"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93771"
                           xFract="0.6364751"
                           y3="2.86441"
                           yFract="0.63864735"
                           z3="5.62648"
                           zFract="0.24625453"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25972"
                           xFract="0.29514416"
                           y3="1.27609"
                           yFract="0.28451636"
                           z3="7.59777"
                           zFract="0.34958008"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55206"
                           xFract="0.29406038"
                           y3="3.53546"
                           yFract="0.78826431"
                           z3="7.69418"
                           zFract="0.34662332"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8780"
                           xFract="0.7972056"
                           y3="1.31326"
                           yFract="0.29280376"
                           z3="7.65096"
                           zFract="0.34447081"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13429"
                           xFract="0.79179003"
                           y3="3.54888"
                           yFract="0.79125642"
                           z3="7.77919"
                           zFract="0.34315803"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.54825"
                           xFract="0.48175197"
                           y3="1.83886"
                           yFract="0.40999126"
                           z3="9.53483"
                           zFract="0.43625371"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.00082"
                           xFract="0.96040054"
                           y3="3.53911"
                           yFract="0.78907811"
                           z3="10.14781"
                           zFract="0.45235343"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.12337"
                           xFract="0.9021813"
                           y3="4.27664"
                           yFract="0.95351741"
                           z3="10.08695"
                           zFract="0.44789853"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.08337"
                           xFract="0.14044728"
                           y3="0.62127"
                           yFract="0.13851803"
                           z3="5.38126"
                           zFract="0.24956054"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36952"
                           xFract="0.14204286"
                           y3="2.84574"
                           yFract="0.6344847"
                           z3="5.49154"
                           zFract="0.24733388"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63977"
                           xFract="0.63561107"
                           y3="0.61283"
                           yFract="0.13663625"
                           z3="5.47786"
                           zFract="0.24675276"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94925"
                           xFract="0.63713348"
                           y3="2.87857"
                           yFract="0.64180446"
                           z3="5.60473"
                           zFract="0.24517207"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25943"
                           xFract="0.296051"
                           y3="1.26742"
                           yFract="0.2825833"
                           z3="7.57948"
                           zFract="0.34873303"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55815"
                           xFract="0.29302095"
                           y3="3.55542"
                           yFract="0.79271458"
                           z3="7.6713"
                           zFract="0.34549362"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.92945"
                           xFract="0.8074267"
                           y3="1.31079"
                           yFract="0.29225305"
                           z3="7.56508"
                           zFract="0.34027727"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14959"
                           xFract="0.79343521"
                           y3="3.5607"
                           yFract="0.7938918"
                           z3="7.76479"
                           zFract="0.34241519"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.56694"
                           xFract="0.48154141"
                           y3="1.87329"
                           yFract="0.41766775"
                           z3="9.47897"
                           zFract="0.4335085"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.94863"
                           xFract="0.95463102"
                           y3="3.50021"
                           yFract="0.78040498"
                           z3="10.24529"
                           zFract="0.45716514"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.06562"
                           xFract="0.89353988"
                           y3="4.25392"
                           yFract="0.94845177"
                           z3="10.18313"
                           zFract="0.45263796"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.0854"
                           xFract="0.14091082"
                           y3="0.62063"
                           yFract="0.13837534"
                           z3="5.37722"
                           zFract="0.24936527"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36961"
                           xFract="0.14196697"
                           y3="2.84658"
                           yFract="0.63467198"
                           z3="5.4911"
                           zFract="0.24731148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6407"
                           xFract="0.63586527"
                           y3="0.61216"
                           yFract="0.13648687"
                           z3="5.4756"
                           zFract="0.24664464"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95078"
                           xFract="0.63724935"
                           y3="2.88019"
                           yFract="0.64216565"
                           z3="5.60282"
                           zFract="0.2450749"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2597"
                           xFract="0.29616428"
                           y3="1.26687"
                           yFract="0.28246067"
                           z3="7.57565"
                           zFract="0.34855259"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55976"
                           xFract="0.29306011"
                           y3="3.55787"
                           yFract="0.79326083"
                           z3="7.66779"
                           zFract="0.34531939"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.93506"
                           xFract="0.80853016"
                           y3="1.31062"
                           yFract="0.29221515"
                           z3="7.55576"
                           zFract="0.33982193"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15212"
                           xFract="0.79380439"
                           y3="3.56178"
                           yFract="0.7941326"
                           z3="7.76169"
                           zFract="0.34225992"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57075"
                           xFract="0.48154943"
                           y3="1.87985"
                           yFract="0.41913037"
                           z3="9.47002"
                           zFract="0.43306457"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.94102"
                           xFract="0.9529832"
                           y3="3.5018"
                           yFract="0.78075949"
                           z3="10.26082"
                           zFract="0.45791667"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.05469"
                           xFract="0.89276842"
                           y3="4.24184"
                           yFract="0.94575842"
                           z3="10.19974"
                           zFract="0.45347283"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.08902"
                           xFract="0.14173617"
                           y3="0.6195"
                           yFract="0.13812339"
                           z3="5.37002"
                           zFract="0.24901723"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36977"
                           xFract="0.14183131"
                           y3="2.84808"
                           yFract="0.63500642"
                           z3="5.49032"
                           zFract="0.24727173"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64237"
                           xFract="0.63631919"
                           y3="0.61098"
                           yFract="0.13622378"
                           z3="5.47157"
                           zFract="0.24645178"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95352"
                           xFract="0.63745921"
                           y3="2.88307"
                           yFract="0.64280777"
                           z3="5.59943"
                           zFract="0.24490234"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26017"
                           xFract="0.29636288"
                           y3="1.2659"
                           yFract="0.2822444"
                           z3="7.56882"
                           zFract="0.34823082"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56265"
                           xFract="0.29313237"
                           y3="3.56225"
                           yFract="0.79423739"
                           z3="7.66153"
                           zFract="0.34500858"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94506"
                           xFract="0.81049455"
                           y3="1.31034"
                           yFract="0.29215272"
                           z3="7.53913"
                           zFract="0.33900945"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15663"
                           xFract="0.79446195"
                           y3="3.56371"
                           yFract="0.79456291"
                           z3="7.75617"
                           zFract="0.34198342"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57754"
                           xFract="0.4815616"
                           y3="1.89156"
                           yFract="0.42174122"
                           z3="9.45406"
                           zFract="0.43227291"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.92744"
                           xFract="0.95004348"
                           y3="3.50463"
                           yFract="0.78139046"
                           z3="10.28849"
                           zFract="0.45925576"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.0352"
                           xFract="0.89139161"
                           y3="4.22031"
                           yFract="0.9409581"
                           z3="10.22935"
                           zFract="0.45496113"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.08963"
                           xFract="0.1418752"
                           y3="0.61931"
                           yFract="0.13808103"
                           z3="5.3688"
                           zFract="0.24895826"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3698"
                           xFract="0.14180934"
                           y3="2.84833"
                           yFract="0.63506216"
                           z3="5.49019"
                           zFract="0.2472651"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64265"
                           xFract="0.63639553"
                           y3="0.61078"
                           yFract="0.13617919"
                           z3="5.47088"
                           zFract="0.24641877"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95398"
                           xFract="0.63749372"
                           y3="2.88356"
                           yFract="0.64291702"
                           z3="5.59885"
                           zFract="0.24487285"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26025"
                           xFract="0.29639723"
                           y3="1.26573"
                           yFract="0.2822065"
                           z3="7.56766"
                           zFract="0.34817618"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56314"
                           xFract="0.29314381"
                           y3="3.5630"
                           yFract="0.79440461"
                           z3="7.66047"
                           zFract="0.34495594"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94675"
                           xFract="0.81082683"
                           y3="1.31029"
                           yFract="0.29214157"
                           z3="7.53631"
                           zFract="0.33887169"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15739"
                           xFract="0.79457223"
                           y3="3.56404"
                           yFract="0.79463649"
                           z3="7.75523"
                           zFract="0.34193636"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57869"
                           xFract="0.48156402"
                           y3="1.89354"
                           yFract="0.42218268"
                           z3="9.45135"
                           zFract="0.43213851"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.92514"
                           xFract="0.94954552"
                           y3="3.50511"
                           yFract="0.78149749"
                           z3="10.29318"
                           zFract="0.45948273"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.0319"
                           xFract="0.891159"
                           y3="4.21666"
                           yFract="0.9401443"
                           z3="10.23437"
                           zFract="0.45521343"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.09232"
                           xFract="0.14255963"
                           y3="0.61783"
                           yFract="0.13775105"
                           z3="5.36321"
                           zFract="0.24868941"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37014"
                           xFract="0.14176624"
                           y3="2.84931"
                           yFract="0.63528066"
                           z3="5.49056"
                           zFract="0.24727993"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64494"
                           xFract="0.6367594"
                           y3="0.61149"
                           yFract="0.13633749"
                           z3="5.46922"
                           zFract="0.24633271"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95475"
                           xFract="0.6376015"
                           y3="2.88393"
                           yFract="0.64299952"
                           z3="5.5990"
                           zFract="0.24487709"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26156"
                           xFract="0.29654609"
                           y3="1.26667"
                           yFract="0.28241608"
                           z3="7.56321"
                           zFract="0.34796102"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56548"
                           xFract="0.29351623"
                           y3="3.56372"
                           yFract="0.79456514"
                           z3="7.65779"
                           zFract="0.34482162"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94737"
                           xFract="0.81089671"
                           y3="1.31074"
                           yFract="0.2922419"
                           z3="7.53494"
                           zFract="0.33880456"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15969"
                           xFract="0.79501911"
                           y3="3.56402"
                           yFract="0.79463203"
                           z3="7.75152"
                           zFract="0.34175483"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.58332"
                           xFract="0.48167281"
                           y3="1.90062"
                           yFract="0.42376124"
                           z3="9.44312"
                           zFract="0.43172528"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.91653"
                           xFract="0.94841738"
                           y3="3.50028"
                           yFract="0.78042059"
                           z3="10.30875"
                           zFract="0.46024976"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.02218"
                           xFract="0.88986736"
                           y3="4.21137"
                           yFract="0.93896484"
                           z3="10.24987"
                           zFract="0.45598114"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.10038"
                           xFract="0.14461098"
                           y3="0.61339"
                           yFract="0.13676111"
                           z3="5.34646"
                           zFract="0.24788381"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37116"
                           xFract="0.14163802"
                           y3="2.85224"
                           yFract="0.63593393"
                           z3="5.49168"
                           zFract="0.2473249"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65181"
                           xFract="0.63784879"
                           y3="0.61364"
                           yFract="0.13681685"
                           z3="5.46423"
                           zFract="0.24607402"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95708"
                           xFract="0.63792756"
                           y3="2.88505"
                           yFract="0.64324923"
                           z3="5.59943"
                           zFract="0.24488877"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2655"
                           xFract="0.29699683"
                           y3="1.26947"
                           yFract="0.28304036"
                           z3="7.54989"
                           zFract="0.34731694"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57252"
                           xFract="0.29463849"
                           y3="3.56587"
                           yFract="0.7950445"
                           z3="7.64974"
                           zFract="0.34441816"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94923"
                           xFract="0.81110637"
                           y3="1.31209"
                           yFract="0.2925429"
                           z3="7.53082"
                           zFract="0.33860268"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16658"
                           xFract="0.79635781"
                           y3="3.56396"
                           yFract="0.79461865"
                           z3="7.74038"
                           zFract="0.3412098"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.59722"
                           xFract="0.48200335"
                           y3="1.92184"
                           yFract="0.42849244"
                           z3="9.41842"
                           zFract="0.43048514"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.8907"
                           xFract="0.9450341"
                           y3="3.48578"
                           yFract="0.77718768"
                           z3="10.35547"
                           zFract="0.46255133"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.99304"
                           xFract="0.88599409"
                           y3="4.19552"
                           yFract="0.93543094"
                           z3="10.29637"
                           zFract="0.45828415"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.1165"
                           xFract="0.14871256"
                           y3="0.60452"
                           yFract="0.13478346"
                           z3="5.31294"
                           zFract="0.24627166"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37319"
                           xFract="0.14138076"
                           y3="2.85809"
                           yFract="0.63723825"
                           z3="5.49391"
                           zFract="0.24741441"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66554"
                           xFract="0.64002563"
                           y3="0.61794"
                           yFract="0.13777558"
                           z3="5.45424"
                           zFract="0.24555619"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96173"
                           xFract="0.63857887"
                           y3="2.88728"
                           yFract="0.64374643"
                           z3="5.60031"
                           zFract="0.24491312"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27338"
                           xFract="0.29789832"
                           y3="1.27507"
                           yFract="0.28428894"
                           z3="7.52323"
                           zFract="0.34602784"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5866"
                           xFract="0.29688188"
                           y3="3.57018"
                           yFract="0.79600546"
                           z3="7.63363"
                           zFract="0.34361076"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.95294"
                           xFract="0.81152486"
                           y3="1.31478"
                           yFract="0.29314266"
                           z3="7.52259"
                           zFract="0.33819944"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18035"
                           xFract="0.79903439"
                           y3="3.56383"
                           yFract="0.79458967"
                           z3="7.7181"
                           zFract="0.34011979"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.6250"
                           xFract="0.48265944"
                           y3="1.96429"
                           yFract="0.43795707"
                           z3="9.36902"
                           zFract="0.42800489"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.83903"
                           xFract="0.93826559"
                           y3="3.45678"
                           yFract="0.77072185"
                           z3="10.44891"
                           zFract="0.46715452"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.93475"
                           xFract="0.87824672"
                           y3="4.16381"
                           yFract="0.92836089"
                           z3="10.38938"
                           zFract="0.46289069"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a5" 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"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.14875"
                           xFract="0.15691878"
                           y3="0.58677"
                           yFract="0.13082593"
                           z3="5.2459"
                           zFract="0.24304733"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37725"
                           xFract="0.14086403"
                           y3="2.86981"
                           yFract="0.63985133"
                           z3="5.49837"
                           zFract="0.24759341"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69301"
                           xFract="0.64438124"
                           y3="0.62654"
                           yFract="0.13969303"
                           z3="5.43427"
                           zFract="0.24452099"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97103"
                           xFract="0.6398815"
                           y3="2.89174"
                           yFract="0.64474083"
                           z3="5.60206"
                           zFract="0.24496134"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28913"
                           xFract="0.29969935"
                           y3="1.28627"
                           yFract="0.28678608"
                           z3="7.46992"
                           zFract="0.34345014"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61476"
                           xFract="0.30136867"
                           y3="3.5788"
                           yFract="0.79792737"
                           z3="7.60143"
                           zFract="0.34199689"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.96036"
                           xFract="0.81236074"
                           y3="1.32017"
                           yFract="0.29434441"
                           z3="7.50613"
                           zFract="0.33739295"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20789"
                           xFract="0.80438533"
                           y3="3.56359"
                           yFract="0.79453616"
                           z3="7.67356"
                           zFract="0.33794068"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.68056"
                           xFract="0.48397051"
                           y3="2.0492"
                           yFract="0.45688856"
                           z3="9.27023"
                           zFract="0.42304486"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.7357"
                           xFract="0.92472828"
                           y3="3.3988"
                           yFract="0.75779466"
                           z3="10.63579"
                           zFract="0.47636083"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.81817"
                           xFract="0.86275087"
                           y3="4.1004"
                           yFract="0.91422303"
                           z3="10.57539"
                           zFract="0.47210328"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.12622"
                           xFract="0.1511859"
                           y3="0.59917"
                           yFract="0.13359063"
                           z3="5.29273"
                           zFract="0.24529965"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37441"
                           xFract="0.14122346"
                           y3="2.86163"
                           yFract="0.63802752"
                           z3="5.49525"
                           zFract="0.24746816"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67382"
                           xFract="0.64133874"
                           y3="0.62053"
                           yFract="0.13835304"
                           z3="5.44822"
                           zFract="0.24524414"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96453"
                           xFract="0.63897137"
                           y3="2.88862"
                           yFract="0.6440452"
                           z3="5.60084"
                           zFract="0.24492779"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27812"
                           xFract="0.2984393"
                           y3="1.27845"
                           yFract="0.28504254"
                           z3="7.50716"
                           zFract="0.34525082"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59509"
                           xFract="0.29823448"
                           y3="3.57278"
                           yFract="0.79658515"
                           z3="7.62393"
                           zFract="0.34312456"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.95517"
                           xFract="0.81177496"
                           y3="1.31641"
                           yFract="0.29350608"
                           z3="7.51763"
                           zFract="0.33795642"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18865"
                           xFract="0.80064679"
                           y3="3.56376"
                           yFract="0.79457406"
                           z3="7.70468"
                           zFract="0.33946321"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.64175"
                           xFract="0.48305451"
                           y3="1.98989"
                           yFract="0.44366483"
                           z3="9.33924"
                           zFract="0.42650969"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.80788"
                           xFract="0.93418476"
                           y3="3.4393"
                           yFract="0.76682452"
                           z3="10.50524"
                           zFract="0.46992953"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.89961"
                           xFract="0.87357554"
                           y3="4.1447"
                           yFract="0.92410014"
                           z3="10.44545"
                           zFract="0.46566768"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.12863"
                           xFract="0.15159519"
                           y3="0.59968"
                           yFract="0.13370434"
                           z3="5.28945"
                           zFract="0.24513719"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37912"
                           xFract="0.14216736"
                           y3="2.86133"
                           yFract="0.63796063"
                           z3="5.48929"
                           zFract="0.24717406"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68304"
                           xFract="0.6424071"
                           y3="0.62696"
                           yFract="0.13978667"
                           z3="5.44523"
                           zFract="0.24506582"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9675"
                           xFract="0.64005756"
                           y3="2.88401"
                           yFract="0.64301736"
                           z3="5.60016"
                           zFract="0.24489485"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28289"
                           xFract="0.29898054"
                           y3="1.28188"
                           yFract="0.28580729"
                           z3="7.49024"
                           zFract="0.34443356"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6017"
                           xFract="0.29863944"
                           y3="3.58064"
                           yFract="0.79833761"
                           z3="7.61399"
                           zFract="0.3426237"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.95617"
                           xFract="0.81254914"
                           y3="1.31118"
                           yFract="0.29234"
                           z3="7.5229"
                           zFract="0.33821075"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19311"
                           xFract="0.80147128"
                           y3="3.5641"
                           yFract="0.79464986"
                           z3="7.69796"
                           zFract="0.33913293"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.65654"
                           xFract="0.48381366"
                           y3="2.0088"
                           yFract="0.44788099"
                           z3="9.33261"
                           zFract="0.42612283"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.77518"
                           xFract="0.93261414"
                           y3="3.39652"
                           yFract="0.75728632"
                           z3="10.55808"
                           zFract="0.47258672"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.87126"
                           xFract="0.86674525"
                           y3="4.15685"
                           yFract="0.92680909"
                           z3="10.49321"
                           zFract="0.46798105"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.12767"
                           xFract="0.1514318"
                           y3="0.59948"
                           yFract="0.13365975"
                           z3="5.29075"
                           zFract="0.24520159"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37725"
                           xFract="0.14179362"
                           y3="2.86144"
                           yFract="0.63798516"
                           z3="5.49165"
                           zFract="0.24729054"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67939"
                           xFract="0.64198466"
                           y3="0.62441"
                           yFract="0.13921813"
                           z3="5.44642"
                           zFract="0.24513671"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96632"
                           xFract="0.63962618"
                           y3="2.88584"
                           yFract="0.64342537"
                           z3="5.60043"
                           zFract="0.24490793"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2810"
                           xFract="0.29876619"
                           y3="1.28052"
                           yFract="0.28550407"
                           z3="7.49695"
                           zFract="0.34475766"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59908"
                           xFract="0.29847943"
                           y3="3.57752"
                           yFract="0.79764198"
                           z3="7.61793"
                           zFract="0.34282224"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.95577"
                           xFract="0.81224191"
                           y3="1.31325"
                           yFract="0.29280153"
                           z3="7.52081"
                           zFract="0.3381099"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19135"
                           xFract="0.80114546"
                           y3="3.56397"
                           yFract="0.79462088"
                           z3="7.70062"
                           zFract="0.33926364"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.65068"
                           xFract="0.48351372"
                           y3="2.0013"
                           yFract="0.4462088"
                           z3="9.33524"
                           zFract="0.42627627"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.78814"
                           xFract="0.93323607"
                           y3="3.41348"
                           yFract="0.76106771"
                           z3="10.53713"
                           zFract="0.47153322"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.8825"
                           xFract="0.86945359"
                           y3="4.15203"
                           yFract="0.92573443"
                           z3="10.47427"
                           zFract="0.46706366"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.12426"
                           xFract="0.150255"
                           y3="0.60414"
                           yFract="0.13469874"
                           z3="5.30075"
                           zFract="0.24567515"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38281"
                           xFract="0.14315396"
                           y3="2.85887"
                           yFract="0.63741215"
                           z3="5.48215"
                           zFract="0.24683087"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68589"
                           xFract="0.64254494"
                           y3="0.63068"
                           yFract="0.14061608"
                           z3="5.44662"
                           zFract="0.24511692"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96893"
                           xFract="0.64089599"
                           y3="2.87895"
                           yFract="0.64188918"
                           z3="5.59902"
                           zFract="0.24484543"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2848"
                           xFract="0.29919542"
                           y3="1.28327"
                           yFract="0.28611721"
                           z3="7.48545"
                           zFract="0.34419988"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6021"
                           xFract="0.2980815"
                           y3="3.58636"
                           yFract="0.79961294"
                           z3="7.61128"
                           zFract="0.34248522"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9559"
                           xFract="0.81317886"
                           y3="1.30504"
                           yFract="0.29097103"
                           z3="7.53146"
                           zFract="0.33862538"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19175"
                           xFract="0.80116282"
                           y3="3.56451"
                           yFract="0.79474128"
                           z3="7.70094"
                           zFract="0.33927667"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.65937"
                           xFract="0.48426971"
                           y3="2.00962"
                           yFract="0.44806382"
                           z3="9.3479"
                           zFract="0.42683421"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.76907"
                           xFract="0.93044"
                           y3="3.40546"
                           yFract="0.75927957"
                           z3="10.56847"
                           zFract="0.47307931"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.86202"
                           xFract="0.86653375"
                           y3="4.14267"
                           yFract="0.92364753"
                           z3="10.50543"
                           zFract="0.46860756"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.11402"
                           xFract="0.14672266"
                           y3="0.61812"
                           yFract="0.13781571"
                           z3="5.33074"
                           zFract="0.24709536"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3995"
                           xFract="0.14723913"
                           y3="2.85114"
                           yFract="0.63568868"
                           z3="5.45363"
                           zFract="0.24545092"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70542"
                           xFract="0.64423047"
                           y3="0.6495"
                           yFract="0.14481218"
                           z3="5.44723"
                           zFract="0.24505789"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97675"
                           xFract="0.64470237"
                           y3="2.85829"
                           yFract="0.63728284"
                           z3="5.5948"
                           zFract="0.2446584"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2962"
                           xFract="0.30048311"
                           y3="1.29152"
                           yFract="0.28795662"
                           z3="7.45094"
                           zFract="0.34252608"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61114"
                           xFract="0.29688604"
                           y3="3.61286"
                           yFract="0.80552137"
                           z3="7.59134"
                           zFract="0.34147471"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.95628"
                           xFract="0.81598668"
                           y3="1.28042"
                           yFract="0.28548177"
                           z3="7.5634"
                           zFract="0.34017136"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19297"
                           xFract="0.80121654"
                           y3="3.56615"
                           yFract="0.79510693"
                           z3="7.70189"
                           zFract="0.33931521"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.68543"
                           xFract="0.48653575"
                           y3="2.03458"
                           yFract="0.45362889"
                           z3="9.38587"
                           zFract="0.4285076"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.71186"
                           xFract="0.9220518"
                           y3="3.3814"
                           yFract="0.75391517"
                           z3="10.66248"
                           zFract="0.4777171"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.80057"
                           xFract="0.85777231"
                           y3="4.11459"
                           yFract="0.91738683"
                           z3="10.59892"
                           zFract="0.47323979"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.11188"
                           xFract="0.14598464"
                           y3="0.62104"
                           yFract="0.13846675"
                           z3="5.3370"
                           zFract="0.24739182"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40298"
                           xFract="0.14809073"
                           y3="2.84953"
                           yFract="0.63532971"
                           z3="5.44768"
                           zFract="0.24516302"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.7095"
                           xFract="0.64458388"
                           y3="0.65342"
                           yFract="0.14568618"
                           z3="5.44736"
                           zFract="0.2450457"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97839"
                           xFract="0.64549922"
                           y3="2.85397"
                           yFract="0.63631965"
                           z3="5.59392"
                           zFract="0.24461939"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29858"
                           xFract="0.30075221"
                           y3="1.29324"
                           yFract="0.28834011"
                           z3="7.44373"
                           zFract="0.34217639"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61303"
                           xFract="0.29663726"
                           y3="3.61839"
                           yFract="0.80675433"
                           z3="7.58717"
                           zFract="0.34126341"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.95636"
                           xFract="0.81657301"
                           y3="1.27528"
                           yFract="0.28433576"
                           z3="7.57007"
                           zFract="0.34049421"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19323"
                           xFract="0.80122904"
                           y3="3.56649"
                           yFract="0.79518274"
                           z3="7.70209"
                           zFract="0.33932332"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.69088"
                           xFract="0.48701076"
                           y3="2.03979"
                           yFract="0.45479051"
                           z3="9.3938"
                           zFract="0.42885707"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.69992"
                           xFract="0.9203021"
                           y3="3.37637"
                           yFract="0.75279368"
                           z3="10.68211"
                           zFract="0.4786855"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.78774"
                           xFract="0.85594272"
                           y3="4.10873"
                           yFract="0.91608028"
                           z3="10.61844"
                           zFract="0.47420696"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.11242"
                           xFract="0.14553705"
                           y3="0.62601"
                           yFract="0.13957486"
                           z3="5.34005"
                           zFract="0.24752576"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40604"
                           xFract="0.14814588"
                           y3="2.85436"
                           yFract="0.63640661"
                           z3="5.44148"
                           zFract="0.2448538"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71233"
                           xFract="0.64576628"
                           y3="0.6477"
                           yFract="0.14441085"
                           z3="5.45046"
                           zFract="0.24519325"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98535"
                           xFract="0.64680147"
                           y3="2.85436"
                           yFract="0.63640661"
                           z3="5.59905"
                           zFract="0.24484053"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31385"
                           xFract="0.30218168"
                           y3="1.30695"
                           yFract="0.29139689"
                           z3="7.44372"
                           zFract="0.34210896"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61604"
                           xFract="0.29846974"
                           y3="3.60713"
                           yFract="0.80424381"
                           z3="7.59429"
                           zFract="0.34160923"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94482"
                           xFract="0.81416318"
                           y3="1.27689"
                           yFract="0.28469472"
                           z3="7.60387"
                           zFract="0.34211847"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19361"
                           xFract="0.8017512"
                           y3="3.56245"
                           yFract="0.79428198"
                           z3="7.70053"
                           zFract="0.33925542"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.70193"
                           xFract="0.48779097"
                           y3="2.0520"
                           yFract="0.45751284"
                           z3="9.41273"
                           zFract="0.42969733"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.67125"
                           xFract="0.91468494"
                           y3="3.37704"
                           yFract="0.75294307"
                           z3="10.72837"
                           zFract="0.48094825"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.75414"
                           xFract="0.85230339"
                           y3="4.08301"
                           yFract="0.91034577"
                           z3="10.6669"
                           zFract="0.47663174"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.11254"
                           xFract="0.14543586"
                           y3="0.62713"
                           yFract="0.13982458"
                           z3="5.34074"
                           zFract="0.24755608"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40672"
                           xFract="0.1481574"
                           y3="2.85544"
                           yFract="0.6366474"
                           z3="5.44009"
                           zFract="0.2447845"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71297"
                           xFract="0.64603217"
                           y3="0.64642"
                           yFract="0.14412546"
                           z3="5.45115"
                           zFract="0.24522608"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98691"
                           xFract="0.64709418"
                           y3="2.85444"
                           yFract="0.63642444"
                           z3="5.6002"
                           zFract="0.24489012"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31728"
                           xFract="0.30250162"
                           y3="1.31004"
                           yFract="0.29208583"
                           z3="7.44371"
                           zFract="0.34209343"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61672"
                           xFract="0.2988833"
                           y3="3.60459"
                           yFract="0.80367749"
                           z3="7.59589"
                           zFract="0.34168695"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94223"
                           xFract="0.81362247"
                           y3="1.27725"
                           yFract="0.28477499"
                           z3="7.61147"
                           zFract="0.34248368"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1937"
                           xFract="0.80186966"
                           y3="3.56154"
                           yFract="0.79407909"
                           z3="7.70018"
                           zFract="0.33924017"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.70441"
                           xFract="0.48796612"
                           y3="2.05474"
                           yFract="0.45812375"
                           z3="9.41699"
                           zFract="0.42988646"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.6648"
                           xFract="0.91342131"
                           y3="3.37719"
                           yFract="0.75297651"
                           z3="10.73877"
                           zFract="0.48145697"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.74659"
                           xFract="0.85148569"
                           y3="4.07723"
                           yFract="0.90905706"
                           z3="10.67779"
                           zFract="0.47717663"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.11304"
                           xFract="0.14537926"
                           y3="0.62851"
                           yFract="0.14013226"
                           z3="5.34154"
                           zFract="0.24759005"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40747"
                           xFract="0.14804473"
                           y3="2.85776"
                           yFract="0.63716467"
                           z3="5.43911"
                           zFract="0.24473225"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71338"
                           xFract="0.64643463"
                           y3="0.64351"
                           yFract="0.14347665"
                           z3="5.45258"
                           zFract="0.24529718"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98917"
                           xFract="0.64743115"
                           y3="2.85534"
                           yFract="0.63662511"
                           z3="5.60265"
                           zFract="0.24499761"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32246"
                           xFract="0.30295997"
                           y3="1.31493"
                           yFract="0.2931761"
                           z3="7.44514"
                           zFract="0.34213774"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61754"
                           xFract="0.29959159"
                           y3="3.59964"
                           yFract="0.80257384"
                           z3="7.5996"
                           zFract="0.34186778"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.93837"
                           xFract="0.81273851"
                           y3="1.27849"
                           yFract="0.28505146"
                           z3="7.62338"
                           zFract="0.3430543"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19394"
                           xFract="0.80210598"
                           y3="3.55983"
                           yFract="0.79369783"
                           z3="7.69962"
                           zFract="0.33921593"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.70773"
                           xFract="0.48814262"
                           y3="2.05893"
                           yFract="0.45905795"
                           z3="9.42396"
                           zFract="0.43019851"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.65405"
                           xFract="0.91210158"
                           y3="3.37036"
                           yFract="0.7514537"
                           z3="10.75521"
                           zFract="0.48227453"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.73584"
                           xFract="0.84959066"
                           y3="4.07558"
                           yFract="0.90868918"
                           z3="10.6938"
                           zFract="0.47796527"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.11454"
                           xFract="0.14520724"
                           y3="0.63267"
                           yFract="0.14105977"
                           z3="5.34394"
                           zFract="0.24769193"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.4097"
                           xFract="0.14770509"
                           y3="2.8647"
                           yFract="0.63871201"
                           z3="5.4362"
                           zFract="0.24457702"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71461"
                           xFract="0.64764089"
                           y3="0.63479"
                           yFract="0.14153245"
                           z3="5.45686"
                           zFract="0.24550999"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99596"
                           xFract="0.64844621"
                           y3="2.85802"
                           yFract="0.63722264"
                           z3="5.60999"
                           zFract="0.24531962"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33799"
                           xFract="0.30433197"
                           y3="1.32961"
                           yFract="0.29644915"
                           z3="7.44942"
                           zFract="0.34227021"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62003"
                           xFract="0.30172114"
                           y3="3.5848"
                           yFract="0.79926513"
                           z3="7.61074"
                           zFract="0.34241062"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9268"
                           xFract="0.81008854"
                           y3="1.28221"
                           yFract="0.28588087"
                           z3="7.6591"
                           zFract="0.34476566"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19467"
                           xFract="0.80281575"
                           y3="3.55471"
                           yFract="0.79255627"
                           z3="7.69792"
                           zFract="0.33914222"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.71769"
                           xFract="0.48867102"
                           y3="2.07151"
                           yFract="0.46186278"
                           z3="9.4449"
                           zFract="0.43113608"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.62181"
                           xFract="0.90814653"
                           y3="3.34985"
                           yFract="0.7468808"
                           z3="10.80455"
                           zFract="0.48472818"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.70359"
                           xFract="0.84390444"
                           y3="4.07064"
                           yFract="0.90758776"
                           z3="10.74183"
                           zFract="0.48033118"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
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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"/>
                     <bond atomRefs2="a7 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.11755"
                           xFract="0.14486401"
                           y3="0.6410"
                           yFract="0.14291702"
                           z3="5.34874"
                           zFract="0.24789566"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41418"
                           xFract="0.14702966"
                           y3="2.87858"
                           yFract="0.64180669"
                           z3="5.43037"
                           zFract="0.24426603"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71706"
                           xFract="0.65005147"
                           y3="0.61735"
                           yFract="0.13764403"
                           z3="5.46541"
                           zFract="0.24593518"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.00954"
                           xFract="0.65047632"
                           y3="2.86338"
                           yFract="0.6384177"
                           z3="5.62466"
                           zFract="0.24596317"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.36906"
                           xFract="0.30707681"
                           y3="1.35898"
                           yFract="0.30299747"
                           z3="7.45798"
                           zFract="0.3425351"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62499"
                           xFract="0.3059786"
                           y3="3.5551"
                           yFract="0.79264323"
                           z3="7.6330"
                           zFract="0.34349546"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90366"
                           xFract="0.80478971"
                           y3="1.28964"
                           yFract="0.28753746"
                           z3="7.73054"
                           zFract="0.34818838"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19612"
                           xFract="0.80423446"
                           y3="3.54446"
                           yFract="0.79027094"
                           z3="7.69452"
                           zFract="0.33899485"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.73759"
                           xFract="0.48972283"
                           y3="2.09668"
                           yFract="0.46747467"
                           z3="9.48676"
                           zFract="0.4330103"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.55731"
                           xFract="0.90023147"
                           y3="3.30884"
                           yFract="0.73773723"
                           z3="10.90323"
                           zFract="0.4896355"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.6391"
                           xFract="0.83253506"
                           y3="4.06075"
                           yFract="0.90538269"
                           z3="10.83787"
                           zFract="0.48506203"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.11541"
                           xFract="0.14510777"
                           y3="0.63508"
                           yFract="0.1415971"
                           z3="5.34533"
                           zFract="0.24775094"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.4110"
                           xFract="0.14751105"
                           y3="2.86871"
                           yFract="0.63960608"
                           z3="5.43451"
                           zFract="0.24448689"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71532"
                           xFract="0.64833901"
                           y3="0.62974"
                           yFract="0.1404065"
                           z3="5.45933"
                           zFract="0.24563284"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99989"
                           xFract="0.64903385"
                           y3="2.85957"
                           yFract="0.63756823"
                           z3="5.61423"
                           zFract="0.24550561"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34698"
                           xFract="0.30512597"
                           y3="1.33811"
                           yFract="0.2983443"
                           z3="7.4519"
                           zFract="0.342347"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62146"
                           xFract="0.30295274"
                           y3="3.5762"
                           yFract="0.79734767"
                           z3="7.61718"
                           zFract="0.3427245"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9201"
                           xFract="0.80855445"
                           y3="1.28436"
                           yFract="0.28636023"
                           z3="7.67977"
                           zFract="0.34575598"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19509"
                           xFract="0.8032268"
                           y3="3.55174"
                           yFract="0.79189409"
                           z3="7.69694"
                           zFract="0.33909976"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.72345"
                           xFract="0.48897495"
                           y3="2.0788"
                           yFract="0.46348816"
                           z3="9.45701"
                           zFract="0.43167826"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.60315"
                           xFract="0.90585732"
                           y3="3.33798"
                           yFract="0.74423427"
                           z3="10.8331"
                           zFract="0.48614796"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.68493"
                           xFract="0.84061456"
                           y3="4.06778"
                           yFract="0.90695009"
                           z3="10.76962"
                           zFract="0.48170009"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.1156"
                           xFract="0.14514006"
                           y3="0.63512"
                           yFract="0.14160602"
                           z3="5.34834"
                           zFract="0.24789224"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41184"
                           xFract="0.14751574"
                           y3="2.87013"
                           yFract="0.63992268"
                           z3="5.43666"
                           zFract="0.24458347"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71501"
                           xFract="0.6483957"
                           y3="0.62869"
                           yFract="0.14017239"
                           z3="5.46095"
                           zFract="0.24571187"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99952"
                           xFract="0.64890012"
                           y3="2.86013"
                           yFract="0.63769308"
                           z3="5.61636"
                           zFract="0.24560617"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34694"
                           xFract="0.30505049"
                           y3="1.33872"
                           yFract="0.29848031"
                           z3="7.45427"
                           zFract="0.34245784"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62137"
                           xFract="0.30297199"
                           y3="3.57587"
                           yFract="0.7972741"
                           z3="7.62014"
                           zFract="0.34286488"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.92197"
                           xFract="0.80899039"
                           y3="1.28369"
                           yFract="0.28621085"
                           z3="7.68297"
                           zFract="0.34590258"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1958"
                           xFract="0.80345625"
                           y3="3.55091"
                           yFract="0.79170903"
                           z3="7.69767"
                           zFract="0.33913352"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.72373"
                           xFract="0.48873588"
                           y3="2.08144"
                           yFract="0.46407677"
                           z3="9.46416"
                           zFract="0.43201017"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.59689"
                           xFract="0.90491918"
                           y3="3.33553"
                           yFract="0.74368802"
                           z3="10.84254"
                           zFract="0.48661521"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.6784"
                           xFract="0.83961201"
                           y3="4.06544"
                           yFract="0.90642837"
                           z3="10.77915"
                           zFract="0.48217217"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.11618"
                           xFract="0.14523776"
                           y3="0.63525"
                           yFract="0.14163501"
                           z3="5.35738"
                           zFract="0.24831658"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41435"
                           xFract="0.14753009"
                           y3="2.87437"
                           yFract="0.64086803"
                           z3="5.44311"
                           zFract="0.24487326"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71407"
                           xFract="0.64856492"
                           y3="0.62553"
                           yFract="0.13946784"
                           z3="5.46579"
                           zFract="0.24594806"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99841"
                           xFract="0.64849783"
                           y3="2.86182"
                           yFract="0.63806988"
                           z3="5.62275"
                           zFract="0.24590783"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34684"
                           xFract="0.30482569"
                           y3="1.34057"
                           yFract="0.29889278"
                           z3="7.46137"
                           zFract="0.3427898"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62111"
                           xFract="0.3030339"
                           y3="3.57486"
                           yFract="0.79704891"
                           z3="7.62901"
                           zFract="0.34328553"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.92757"
                           xFract="0.81029293"
                           y3="1.28171"
                           yFract="0.28576939"
                           z3="7.69258"
                           zFract="0.34634284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19795"
                           xFract="0.80414734"
                           y3="3.54843"
                           yFract="0.79115609"
                           z3="7.69985"
                           zFract="0.33923425"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.72458"
                           xFract="0.48802059"
                           y3="2.08936"
                           yFract="0.46584261"
                           z3="9.48562"
                           zFract="0.43300632"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.57813"
                           xFract="0.90211197"
                           y3="3.32815"
                           yFract="0.74204258"
                           z3="10.87083"
                           zFract="0.48801553"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.6588"
                           xFract="0.83660352"
                           y3="4.05841"
                           yFract="0.90486096"
                           z3="10.80773"
                           zFract="0.483588"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.11733"
                           xFract="0.14543232"
                           y3="0.6355"
                           yFract="0.14169075"
                           z3="5.37544"
                           zFract="0.24916437"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41937"
                           xFract="0.1475588"
                           y3="2.88285"
                           yFract="0.64275872"
                           z3="5.45602"
                           zFract="0.24545331"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.7122"
                           xFract="0.64890531"
                           y3="0.61921"
                           yFract="0.13805874"
                           z3="5.47547"
                           zFract="0.24642042"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99618"
                           xFract="0.64769131"
                           y3="2.8652"
                           yFract="0.63882349"
                           z3="5.63553"
                           zFract="0.24651119"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34662"
                           xFract="0.30437223"
                           y3="1.34427"
                           yFract="0.29971773"
                           z3="7.47558"
                           zFract="0.34345426"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62057"
                           xFract="0.30315385"
                           y3="3.57284"
                           yFract="0.79659853"
                           z3="7.64676"
                           zFract="0.34412737"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.93877"
                           xFract="0.81289913"
                           y3="1.27774"
                           yFract="0.28488424"
                           z3="7.71179"
                           zFract="0.34722289"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20224"
                           xFract="0.80552981"
                           y3="3.54345"
                           yFract="0.79004575"
                           z3="7.70423"
                           zFract="0.3394367"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.72629"
                           xFract="0.48659196"
                           y3="2.1052"
                           yFract="0.46937429"
                           z3="9.52852"
                           zFract="0.43499764"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.54059"
                           xFract="0.89649256"
                           y3="3.3134"
                           yFract="0.73875392"
                           z3="10.92742"
                           zFract="0.49081668"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.6196"
                           xFract="0.83058656"
                           y3="4.04435"
                           yFract="0.90172615"
                           z3="10.8649"
                           zFract="0.48642014"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.11964"
                           xFract="0.14582449"
                           y3="0.63599"
                           yFract="0.1418"
                           z3="5.41158"
                           zFract="0.25086087"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42942"
                           xFract="0.14761703"
                           y3="2.89982"
                           yFract="0.64654234"
                           z3="5.48183"
                           zFract="0.2466129"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70845"
                           xFract="0.64958527"
                           y3="0.60656"
                           yFract="0.1352383"
                           z3="5.49483"
                           zFract="0.24736518"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99173"
                           xFract="0.64608133"
                           y3="2.87195"
                           yFract="0.64032846"
                           z3="5.6611"
                           zFract="0.24771838"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3462"
                           xFract="0.30347028"
                           y3="1.35166"
                           yFract="0.3013654"
                           z3="7.50399"
                           zFract="0.34478265"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61951"
                           xFract="0.30339761"
                           y3="3.5688"
                           yFract="0.79569777"
                           z3="7.68225"
                           zFract="0.34581051"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.96118"
                           xFract="0.81811458"
                           y3="1.26979"
                           yFract="0.28311171"
                           z3="7.75021"
                           zFract="0.34898299"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21083"
                           xFract="0.80829447"
                           y3="3.53351"
                           yFract="0.78782953"
                           z3="7.71297"
                           zFract="0.3398406"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.72971"
                           xFract="0.48373469"
                           y3="2.13688"
                           yFract="0.47643764"
                           z3="9.61434"
                           zFract="0.43898124"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.46553"
                           xFract="0.88525873"
                           y3="3.28389"
                           yFract="0.73217439"
                           z3="11.04061"
                           zFract="0.49641942"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.54121"
                           xFract="0.81855345"
                           y3="4.01624"
                           yFract="0.89545876"
                           z3="10.97924"
                           zFract="0.49208437"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.1205"
                           xFract="0.14578084"
                           y3="0.63788"
                           yFract="0.14222139"
                           z3="5.4194"
                           zFract="0.25122394"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.43312"
                           xFract="0.14851116"
                           y3="2.89821"
                           yFract="0.64618338"
                           z3="5.48699"
                           zFract="0.2468482"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70779"
                           xFract="0.6488968"
                           y3="0.61161"
                           yFract="0.13636424"
                           z3="5.49933"
                           zFract="0.24757083"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98822"
                           xFract="0.64572482"
                           y3="2.86905"
                           yFract="0.63968188"
                           z3="5.66445"
                           zFract="0.2478913"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34746"
                           xFract="0.3041759"
                           y3="1.3475"
                           yFract="0.30043789"
                           z3="7.51683"
                           zFract="0.34539136"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62126"
                           xFract="0.30383589"
                           y3="3.5679"
                           yFract="0.79549711"
                           z3="7.69878"
                           zFract="0.34658635"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.96233"
                           xFract="0.81821141"
                           y3="1.27092"
                           yFract="0.28336366"
                           z3="7.76127"
                           zFract="0.34949926"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21142"
                           xFract="0.80827748"
                           y3="3.53469"
                           yFract="0.78809263"
                           z3="7.72428"
                           zFract="0.34037019"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.73193"
                           xFract="0.48338756"
                           y3="2.14387"
                           yFract="0.47799613"
                           z3="9.62744"
                           zFract="0.43958082"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.44432"
                           xFract="0.88158803"
                           y3="3.28002"
                           yFract="0.73131154"
                           z3="11.0725"
                           zFract="0.49799068"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.51818"
                           xFract="0.81542717"
                           y3="4.0043"
                           yFract="0.89279663"
                           z3="11.01247"
                           zFract="0.49373754"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.12222"
                           xFract="0.14569467"
                           y3="0.64165"
                           yFract="0.14306195"
                           z3="5.43499"
                           zFract="0.25194775"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.44051"
                           xFract="0.15029637"
                           y3="2.8950"
                           yFract="0.64546768"
                           z3="5.49728"
                           zFract="0.24731741"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70648"
                           xFract="0.64752626"
                           y3="0.62167"
                           yFract="0.13860722"
                           z3="5.50831"
                           zFract="0.24798121"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98121"
                           xFract="0.64501264"
                           y3="2.86326"
                           yFract="0.63839095"
                           z3="5.67114"
                           zFract="0.24823663"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34998"
                           xFract="0.30558379"
                           y3="1.33921"
                           yFract="0.29858956"
                           z3="7.54245"
                           zFract="0.3466059"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62475"
                           xFract="0.3047083"
                           y3="3.56612"
                           yFract="0.79510024"
                           z3="7.73175"
                           zFract="0.34813377"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.96463"
                           xFract="0.8184084"
                           y3="1.27315"
                           yFract="0.28386086"
                           z3="7.78333"
                           zFract="0.35052902"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.2126"
                           xFract="0.80824239"
                           y3="3.53706"
                           yFract="0.78862104"
                           z3="7.74684"
                           zFract="0.34142652"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.73636"
                           xFract="0.4826958"
                           y3="2.15781"
                           yFract="0.48110418"
                           z3="9.65356"
                           zFract="0.44077631"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.40198"
                           xFract="0.87425988"
                           y3="3.2723"
                           yFract="0.72959029"
                           z3="11.13612"
                           zFract="0.5011254"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.47225"
                           xFract="0.80919307"
                           y3="3.98048"
                           yFract="0.88748573"
                           z3="11.07878"
                           zFract="0.49703634"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.12273"
                           xFract="0.14564999"
                           y3="0.64294"
                           yFract="0.14334956"
                           z3="5.4396"
                           zFract="0.25216148"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.44222"
                           xFract="0.15088352"
                           y3="2.89269"
                           yFract="0.64495264"
                           z3="5.5006"
                           zFract="0.24747287"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70634"
                           xFract="0.64699164"
                           y3="0.62624"
                           yFract="0.13962614"
                           z3="5.51132"
                           zFract="0.2481159"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97919"
                           xFract="0.64489422"
                           y3="2.86081"
                           yFract="0.6378447"
                           z3="5.67292"
                           zFract="0.24833047"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3512"
                           xFract="0.3062739"
                           y3="1.33512"
                           yFract="0.29767765"
                           z3="7.55195"
                           zFract="0.34705714"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6263"
                           xFract="0.30503795"
                           y3="3.56585"
                           yFract="0.79504004"
                           z3="7.74378"
                           zFract="0.34869696"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.96375"
                           xFract="0.81805502"
                           y3="1.2748"
                           yFract="0.28422874"
                           z3="7.79055"
                           zFract="0.35086922"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21285"
                           xFract="0.80809192"
                           y3="3.53885"
                           yFract="0.78902014"
                           z3="7.75575"
                           zFract="0.34184291"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.73808"
                           xFract="0.48259852"
                           y3="2.16168"
                           yFract="0.48196704"
                           z3="9.65917"
                           zFract="0.44102939"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.38682"
                           xFract="0.87244852"
                           y3="3.26222"
                           yFract="0.72734286"
                           z3="11.15838"
                           zFract="0.50223553"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.45737"
                           xFract="0.80636409"
                           y3="3.98005"
                           yFract="0.88738986"
                           z3="11.10084"
                           zFract="0.49812012"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.12358"
                           xFract="0.14557776"
                           y3="0.64507"
                           yFract="0.14382447"
                           z3="5.44726"
                           zFract="0.25251664"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.44507"
                           xFract="0.15185987"
                           y3="2.88886"
                           yFract="0.64409871"
                           z3="5.50611"
                           zFract="0.24773084"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70612"
                           xFract="0.64610503"
                           y3="0.63384"
                           yFract="0.14132063"
                           z3="5.51633"
                           zFract="0.24834006"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97584"
                           xFract="0.64469859"
                           y3="2.85674"
                           yFract="0.63693725"
                           z3="5.67586"
                           zFract="0.24848556"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.35322"
                           xFract="0.30741742"
                           y3="1.32834"
                           yFract="0.29616599"
                           z3="7.56773"
                           zFract="0.34780665"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62888"
                           xFract="0.30558671"
                           y3="3.5654"
                           yFract="0.79493971"
                           z3="7.76376"
                           zFract="0.34963232"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.96228"
                           xFract="0.8174654"
                           y3="1.27755"
                           yFract="0.28484188"
                           z3="7.80254"
                           zFract="0.3514342"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21326"
                           xFract="0.80783911"
                           y3="3.54184"
                           yFract="0.78968679"
                           z3="7.77056"
                           zFract="0.34253502"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.74095"
                           xFract="0.48244035"
                           y3="2.1681"
                           yFract="0.48339844"
                           z3="9.66849"
                           zFract="0.44144982"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.36162"
                           xFract="0.86943581"
                           y3="3.24548"
                           yFract="0.72361052"
                           z3="11.19539"
                           zFract="0.50408121"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.43265"
                           xFract="0.80166496"
                           y3="3.97933"
                           yFract="0.88722933"
                           z3="11.13751"
                           zFract="0.49992163"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.12365"
                           xFract="0.14557241"
                           y3="0.64524"
                           yFract="0.14386237"
                           z3="5.44787"
                           zFract="0.25254491"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.44529"
                           xFract="0.15193572"
                           y3="2.88856"
                           yFract="0.64403182"
                           z3="5.50655"
                           zFract="0.24775145"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.7061"
                           xFract="0.64603453"
                           y3="0.63444"
                           yFract="0.14145441"
                           z3="5.51673"
                           zFract="0.24835798"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97557"
                           xFract="0.64468193"
                           y3="2.85642"
                           yFract="0.6368659"
                           z3="5.67609"
                           zFract="0.24849772"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.35338"
                           xFract="0.30750833"
                           y3="1.3278"
                           yFract="0.29604559"
                           z3="7.56898"
                           zFract="0.34786603"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62908"
                           xFract="0.30562871"
                           y3="3.56537"
                           yFract="0.79493302"
                           z3="7.76534"
                           zFract="0.34970629"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.96216"
                           xFract="0.81741888"
                           y3="1.27776"
                           yFract="0.2848887"
                           z3="7.80349"
                           zFract="0.35147898"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21329"
                           xFract="0.80781825"
                           y3="3.54208"
                           yFract="0.7897403"
                           z3="7.77173"
                           zFract="0.3425897"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.74117"
                           xFract="0.48242624"
                           y3="2.16861"
                           yFract="0.48351215"
                           z3="9.66922"
                           zFract="0.44148275"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.35963"
                           xFract="0.8691988"
                           y3="3.24415"
                           yFract="0.72331398"
                           z3="11.19832"
                           zFract="0.50422732"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.43069"
                           xFract="0.80129158"
                           y3="3.97928"
                           yFract="0.88721818"
                           z3="11.14041"
                           zFract="0.5000641"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.12361"
                           xFract="0.1455769"
                           y3="0.64513"
                           yFract="0.14383785"
                           z3="5.44916"
                           zFract="0.25260603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.44403"
                           xFract="0.15185428"
                           y3="2.8871"
                           yFract="0.6437063"
                           z3="5.50821"
                           zFract="0.24783579"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.7065"
                           xFract="0.64594304"
                           y3="0.63596"
                           yFract="0.14179331"
                           z3="5.51805"
                           zFract="0.24841652"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97617"
                           xFract="0.64484013"
                           y3="2.85604"
                           yFract="0.63678118"
                           z3="5.6768"
                           zFract="0.24853009"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.35391"
                           xFract="0.30788179"
                           y3="1.32536"
                           yFract="0.29550157"
                           z3="7.57296"
                           zFract="0.34805623"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62977"
                           xFract="0.30566882"
                           y3="3.56621"
                           yFract="0.79512031"
                           z3="7.7695"
                           zFract="0.34989903"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.96027"
                           xFract="0.816898"
                           y3="1.27916"
                           yFract="0.28520084"
                           z3="7.80535"
                           zFract="0.3515698"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21366"
                           xFract="0.80771208"
                           y3="3.54368"
                           yFract="0.79009703"
                           z3="7.77529"
                           zFract="0.34275381"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.74181"
                           xFract="0.48255219"
                           y3="2.16859"
                           yFract="0.48350769"
                           z3="9.66809"
                           zFract="0.44142766"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.35409"
                           xFract="0.86822882"
                           y3="3.24324"
                           yFract="0.72311109"
                           z3="11.20671"
                           zFract="0.50464041"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.42474"
                           xFract="0.80045447"
                           y3="3.97646"
                           yFract="0.88658943"
                           z3="11.14931"
                           zFract="0.50050561"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.1235"
                           xFract="0.14559117"
                           y3="0.64481"
                           yFract="0.1437665"
                           z3="5.45306"
                           zFract="0.25279077"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.44026"
                           xFract="0.15161299"
                           y3="2.88271"
                           yFract="0.64272751"
                           z3="5.5132"
                           zFract="0.24808928"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.7077"
                           xFract="0.64566748"
                           y3="0.64053"
                           yFract="0.14281223"
                           z3="5.52203"
                           zFract="0.24859308"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97798"
                           xFract="0.64531556"
                           y3="2.85491"
                           yFract="0.63652923"
                           z3="5.67891"
                           zFract="0.24862625"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.35551"
                           xFract="0.3090052"
                           y3="1.31803"
                           yFract="0.29386728"
                           z3="7.5849"
                           zFract="0.34862682"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63183"
                           xFract="0.30578831"
                           y3="3.56872"
                           yFract="0.79567994"
                           z3="7.78198"
                           zFract="0.35047732"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.95459"
                           xFract="0.81533565"
                           y3="1.28334"
                           yFract="0.28613281"
                           z3="7.81092"
                           zFract="0.35184183"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21478"
                           xFract="0.80739551"
                           y3="3.54848"
                           yFract="0.79116724"
                           z3="7.78597"
                           zFract="0.34324612"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.74373"
                           xFract="0.48293116"
                           y3="2.16852"
                           yFract="0.48349208"
                           z3="9.66469"
                           zFract="0.44126193"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.33749"
                           xFract="0.86532165"
                           y3="3.24052"
                           yFract="0.72250464"
                           z3="11.23189"
                           zFract="0.50588008"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.40689"
                           xFract="0.79794091"
                           y3="3.96802"
                           yFract="0.88470766"
                           z3="11.17603"
                           zFract="0.50183105"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.12327"
                           xFract="0.14561778"
                           y3="0.64417"
                           yFract="0.1436238"
                           z3="5.46085"
                           zFract="0.2531598"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.43272"
                           xFract="0.15112931"
                           y3="2.87394"
                           yFract="0.64077215"
                           z3="5.52316"
                           zFract="0.24859529"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71009"
                           xFract="0.64511665"
                           y3="0.64965"
                           yFract="0.14484562"
                           z3="5.5300"
                           zFract="0.24894674"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98159"
                           xFract="0.64626447"
                           y3="2.85265"
                           yFract="0.63602535"
                           z3="5.68315"
                           zFract="0.24881952"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.35872"
                           xFract="0.31125174"
                           y3="1.30339"
                           yFract="0.29060315"
                           z3="7.60878"
                           zFract="0.34976794"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63596"
                           xFract="0.30602922"
                           y3="3.57374"
                           yFract="0.79679919"
                           z3="7.80693"
                           zFract="0.35163341"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94323"
                           xFract="0.81220984"
                           y3="1.29171"
                           yFract="0.28799898"
                           z3="7.82207"
                           zFract="0.35238635"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21701"
                           xFract="0.80676044"
                           y3="3.55808"
                           yFract="0.79330765"
                           z3="7.80732"
                           zFract="0.3442303"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.74757"
                           xFract="0.48368798"
                           y3="2.16839"
                           yFract="0.4834631"
                           z3="9.65788"
                           zFract="0.44092998"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.30429"
                           xFract="0.85950952"
                           y3="3.23506"
                           yFract="0.72128728"
                           z3="11.28224"
                           zFract="0.50835898"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.37118"
                           xFract="0.79291297"
                           y3="3.95113"
                           yFract="0.88094187"
                           z3="11.22946"
                           zFract="0.5044815"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.12343"
                           xFract="0.14559874"
                           y3="0.64462"
                           yFract="0.14372414"
                           z3="5.45547"
                           zFract="0.25290492"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.43793"
                           xFract="0.15146351"
                           y3="2.8800"
                           yFract="0.64212329"
                           z3="5.51628"
                           zFract="0.24824575"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70844"
                           xFract="0.64549735"
                           y3="0.64335"
                           yFract="0.14344098"
                           z3="5.5245"
                           zFract="0.2487027"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9791"
                           xFract="0.64560983"
                           y3="2.85421"
                           yFract="0.63637316"
                           z3="5.68022"
                           zFract="0.24868595"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.35651"
                           xFract="0.30970164"
                           y3="1.3135"
                           yFract="0.29285727"
                           z3="7.59229"
                           zFract="0.34897994"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63311"
                           xFract="0.30586362"
                           y3="3.57027"
                           yFract="0.79602552"
                           z3="7.7897"
                           zFract="0.35083504"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.95108"
                           xFract="0.81436942"
                           y3="1.28593"
                           yFract="0.28671028"
                           z3="7.81437"
                           zFract="0.3520103"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21547"
                           xFract="0.80719906"
                           y3="3.55145"
                           yFract="0.79182943"
                           z3="7.79257"
                           zFract="0.34355036"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.74492"
                           xFract="0.48316566"
                           y3="2.16848"
                           yFract="0.48348316"
                           z3="9.66258"
                           zFract="0.44115908"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.32722"
                           xFract="0.86352385"
                           y3="3.23883"
                           yFract="0.72212784"
                           z3="11.24747"
                           zFract="0.50664713"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.39584"
                           xFract="0.79638548"
                           y3="3.96279"
                           yFract="0.88354158"
                           z3="11.19256"
                           zFract="0.50265105"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.12284"
                           xFract="0.14572679"
                           y3="0.64244"
                           yFract="0.14323809"
                           z3="5.45784"
                           zFract="0.25302201"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.43304"
                           xFract="0.15076247"
                           y3="2.8778"
                           yFract="0.64163278"
                           z3="5.52035"
                           zFract="0.24845543"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70974"
                           xFract="0.64567649"
                           y3="0.6440"
                           yFract="0.1435859"
                           z3="5.52709"
                           zFract="0.24881998"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98215"
                           xFract="0.64601734"
                           y3="2.85585"
                           yFract="0.63673882"
                           z3="5.68234"
                           zFract="0.24877437"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.35602"
                           xFract="0.3100456"
                           y3="1.30955"
                           yFract="0.29197658"
                           z3="7.59858"
                           zFract="0.34928452"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63343"
                           xFract="0.30543903"
                           y3="3.57465"
                           yFract="0.79700209"
                           z3="7.79325"
                           zFract="0.35099418"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94789"
                           xFract="0.81345949"
                           y3="1.28857"
                           yFract="0.28729889"
                           z3="7.81444"
                           zFract="0.3520184"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21733"
                           xFract="0.80723324"
                           y3="3.55438"
                           yFract="0.7924827"
                           z3="7.79735"
                           zFract="0.34376547"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.74491"
                           xFract="0.48352246"
                           y3="2.16525"
                           yFract="0.482763"
                           z3="9.6587"
                           zFract="0.44098156"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.31681"
                           xFract="0.86226652"
                           y3="3.23203"
                           yFract="0.72061171"
                           z3="11.2632"
                           zFract="0.50743019"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.38573"
                           xFract="0.79436984"
                           y3="3.96334"
                           yFract="0.88366421"
                           z3="11.20866"
                           zFract="0.50343841"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.1222"
                           xFract="0.14586294"
                           y3="0.6401"
                           yFract="0.14271636"
                           z3="5.46038"
                           zFract="0.25314752"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.4278"
                           xFract="0.15001153"
                           y3="2.87544"
                           yFract="0.64110659"
                           z3="5.52471"
                           zFract="0.24868007"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71113"
                           xFract="0.64586747"
                           y3="0.6447"
                           yFract="0.14374197"
                           z3="5.52986"
                           zFract="0.2489454"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98543"
                           xFract="0.64645599"
                           y3="2.85761"
                           yFract="0.63713123"
                           z3="5.6846"
                           zFract="0.24886852"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.35549"
                           xFract="0.31041404"
                           y3="1.30531"
                           yFract="0.29103123"
                           z3="7.60534"
                           zFract="0.34961186"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63377"
                           xFract="0.30498388"
                           y3="3.57934"
                           yFract="0.79804777"
                           z3="7.79705"
                           zFract="0.35116453"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94447"
                           xFract="0.812484"
                           y3="1.2914"
                           yFract="0.28792987"
                           z3="7.81451"
                           zFract="0.35202684"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21932"
                           xFract="0.80726923"
                           y3="3.55752"
                           yFract="0.79318279"
                           z3="7.80248"
                           zFract="0.34399636"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.7449"
                           xFract="0.48390591"
                           y3="2.16178"
                           yFract="0.48198933"
                           z3="9.65454"
                           zFract="0.44079124"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.30565"
                           xFract="0.86091861"
                           y3="3.22474"
                           yFract="0.71898634"
                           z3="11.28007"
                           zFract="0.50826998"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.37489"
                           xFract="0.79220752"
                           y3="3.96394"
                           yFract="0.88379798"
                           z3="11.22593"
                           zFract="0.50428296"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.12159"
                           xFract="0.14600601"
                           y3="0.63775"
                           yFract="0.14219241"
                           z3="5.46207"
                           zFract="0.25323289"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42392"
                           xFract="0.14942024"
                           y3="2.87401"
                           yFract="0.64078776"
                           z3="5.52789"
                           zFract="0.24884359"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71216"
                           xFract="0.64609104"
                           y3="0.64448"
                           yFract="0.14369292"
                           z3="5.53168"
                           zFract="0.24902861"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9879"
                           xFract="0.64670472"
                           y3="2.85967"
                           yFract="0.63759052"
                           z3="5.68639"
                           zFract="0.24894235"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.35437"
                           xFract="0.31043408"
                           y3="1.30318"
                           yFract="0.29055633"
                           z3="7.60933"
                           zFract="0.34980678"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63349"
                           xFract="0.30447884"
                           y3="3.5834"
                           yFract="0.79895298"
                           z3="7.79772"
                           zFract="0.35119015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94291"
                           xFract="0.81197472"
                           y3="1.29327"
                           yFract="0.2883468"
                           z3="7.81292"
                           zFract="0.35195325"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22103"
                           xFract="0.80740102"
                           y3="3.55931"
                           yFract="0.79358189"
                           z3="7.80522"
                           zFract="0.34411763"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.74406"
                           xFract="0.48413668"
                           y3="2.15824"
                           yFract="0.48120006"
                           z3="9.6518"
                           zFract="0.44067039"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.29837"
                           xFract="0.85965111"
                           y3="3.22348"
                           yFract="0.71870541"
                           z3="11.29149"
                           zFract="0.50883154"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.36715"
                           xFract="0.79106433"
                           y3="3.96076"
                           yFract="0.88308897"
                           z3="11.23827"
                           zFract="0.50489243"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.1202"
                           xFract="0.14634035"
                           y3="0.63232"
                           yFract="0.14098174"
                           z3="5.46594"
                           zFract="0.25342844"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41497"
                           xFract="0.14805756"
                           y3="2.8707"
                           yFract="0.64004976"
                           z3="5.53522"
                           zFract="0.24922055"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71452"
                           xFract="0.64660171"
                           y3="0.64399"
                           yFract="0.14358367"
                           z3="5.53587"
                           zFract="0.24922018"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99359"
                           xFract="0.64727611"
                           y3="2.86443"
                           yFract="0.63865181"
                           z3="5.69052"
                           zFract="0.24911271"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.35179"
                           xFract="0.31048171"
                           y3="1.29826"
                           yFract="0.28945937"
                           z3="7.61855"
                           zFract="0.35025716"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63284"
                           xFract="0.30331363"
                           y3="3.59276"
                           yFract="0.80103988"
                           z3="7.79926"
                           zFract="0.35124901"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9393"
                           xFract="0.8107959"
                           y3="1.2976"
                           yFract="0.28931221"
                           z3="7.80926"
                           zFract="0.35178387"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22498"
                           xFract="0.80770598"
                           y3="3.56344"
                           yFract="0.79450271"
                           z3="7.81154"
                           zFract="0.34439732"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.7421"
                           xFract="0.48466513"
                           y3="2.15007"
                           yFract="0.47937848"
                           z3="9.64549"
                           zFract="0.44039217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.28159"
                           xFract="0.85673024"
                           y3="3.22057"
                           yFract="0.7180566"
                           z3="11.31781"
                           zFract="0.5101258"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.34931"
                           xFract="0.78842942"
                           y3="3.95343"
                           yFract="0.88145468"
                           z3="11.26673"
                           zFract="0.50629803"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.11961"
                           xFract="0.14647729"
                           y3="0.63006"
                           yFract="0.14047785"
                           z3="5.46756"
                           zFract="0.2535103"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41125"
                           xFract="0.14749164"
                           y3="2.86932"
                           yFract="0.63974208"
                           z3="5.53827"
                           zFract="0.24937739"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71551"
                           xFract="0.64681532"
                           y3="0.64379"
                           yFract="0.14353908"
                           z3="5.53761"
                           zFract="0.24929969"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99596"
                           xFract="0.6475144"
                           y3="2.86641"
                           yFract="0.63909327"
                           z3="5.69223"
                           zFract="0.24918319"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.35071"
                           xFract="0.31049949"
                           y3="1.29622"
                           yFract="0.28900453"
                           z3="7.62238"
                           zFract="0.35044426"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63257"
                           xFract="0.30282829"
                           y3="3.59666"
                           yFract="0.80190942"
                           z3="7.79991"
                           zFract="0.35127392"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9378"
                           xFract="0.810306"
                           y3="1.2994"
                           yFract="0.28971354"
                           z3="7.80774"
                           zFract="0.35171352"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22662"
                           xFract="0.80783201"
                           y3="3.56516"
                           yFract="0.7948862"
                           z3="7.81417"
                           zFract="0.34451372"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.74129"
                           xFract="0.48488615"
                           y3="2.14667"
                           yFract="0.47862042"
                           z3="9.64287"
                           zFract="0.44027666"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.2746"
                           xFract="0.85551326"
                           y3="3.21936"
                           yFract="0.71778682"
                           z3="11.32876"
                           zFract="0.51066427"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.34188"
                           xFract="0.78733173"
                           y3="3.95038"
                           yFract="0.88077465"
                           z3="11.27857"
                           zFract="0.50688281"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.11951"
                           xFract="0.1465468"
                           y3="0.62926"
                           yFract="0.14029948"
                           z3="5.46701"
                           zFract="0.25348599"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41233"
                           xFract="0.14774264"
                           y3="2.86894"
                           yFract="0.63965736"
                           z3="5.53807"
                           zFract="0.24936548"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71529"
                           xFract="0.64679056"
                           y3="0.64363"
                           yFract="0.14350341"
                           z3="5.53718"
                           zFract="0.24928032"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99522"
                           xFract="0.64728693"
                           y3="2.86717"
                           yFract="0.63926272"
                           z3="5.69235"
                           zFract="0.24918971"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34952"
                           xFract="0.31002176"
                           y3="1.29845"
                           yFract="0.28950173"
                           z3="7.62158"
                           zFract="0.35040625"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6317"
                           xFract="0.30262456"
                           y3="3.59698"
                           yFract="0.80198077"
                           z3="7.79735"
                           zFract="0.35115519"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.93956"
                           xFract="0.81059517"
                           y3="1.29986"
                           yFract="0.2898161"
                           z3="7.80485"
                           zFract="0.35157141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22674"
                           xFract="0.80793962"
                           y3="3.5644"
                           yFract="0.79471675"
                           z3="7.81376"
                           zFract="0.34449531"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.73904"
                           xFract="0.4846855"
                           y3="2.14456"
                           yFract="0.47814997"
                           z3="9.6434"
                           zFract="0.44031166"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.2733"
                           xFract="0.8552486"
                           y3="3.21948"
                           yFract="0.71781357"
                           z3="11.33113"
                           zFract="0.51077957"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.34046"
                           xFract="0.78714605"
                           y3="3.94958"
                           yFract="0.88059628"
                           z3="11.28132"
                           zFract="0.50701791"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.1192"
                           xFract="0.14675453"
                           y3="0.62685"
                           yFract="0.13976215"
                           z3="5.46536"
                           zFract="0.25341311"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41556"
                           xFract="0.14849148"
                           y3="2.86782"
                           yFract="0.63940764"
                           z3="5.53748"
                           zFract="0.24933021"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71462"
                           xFract="0.64671212"
                           y3="0.64317"
                           yFract="0.14340085"
                           z3="5.53592"
                           zFract="0.24922362"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9930"
                           xFract="0.64660118"
                           y3="2.86948"
                           yFract="0.63977775"
                           z3="5.69269"
                           zFract="0.24920829"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34596"
                           xFract="0.30858828"
                           y3="1.30516"
                           yFract="0.29099779"
                           z3="7.61918"
                           zFract="0.35029216"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6291"
                           xFract="0.30201528"
                           y3="3.59794"
                           yFract="0.80219481"
                           z3="7.78969"
                           zFract="0.35079992"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94485"
                           xFract="0.81146239"
                           y3="1.30126"
                           yFract="0.29012825"
                           z3="7.79619"
                           zFract="0.35114549"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.2271"
                           xFract="0.80826022"
                           y3="3.56214"
                           yFract="0.79421286"
                           z3="7.81251"
                           zFract="0.34443911"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.73227"
                           xFract="0.48407746"
                           y3="2.13825"
                           yFract="0.4767431"
                           z3="9.64502"
                           zFract="0.44041812"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.26941"
                           xFract="0.85445546"
                           y3="3.21985"
                           yFract="0.71789607"
                           z3="11.33822"
                           zFract="0.51112447"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.3362"
                           xFract="0.78658791"
                           y3="3.94719"
                           yFract="0.88006341"
                           z3="11.28958"
                           zFract="0.50742365"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.11859"
                           xFract="0.14717192"
                           y3="0.62203"
                           yFract="0.13868748"
                           z3="5.46206"
                           zFract="0.25326733"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42202"
                           xFract="0.14999028"
                           y3="2.86557"
                           yFract="0.63890598"
                           z3="5.5363"
                           zFract="0.24925969"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71328"
                           xFract="0.64655523"
                           y3="0.64225"
                           yFract="0.14319572"
                           z3="5.53339"
                           zFract="0.24910973"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98856"
                           xFract="0.6452308"
                           y3="2.87409"
                           yFract="0.6408056"
                           z3="5.69337"
                           zFract="0.24924547"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33883"
                           xFract="0.30572161"
                           y3="1.31856"
                           yFract="0.29398545"
                           z3="7.61438"
                           zFract="0.35006404"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62388"
                           xFract="0.30079397"
                           y3="3.59985"
                           yFract="0.80262067"
                           z3="7.77436"
                           zFract="0.35008899"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.95542"
                           xFract="0.81319602"
                           y3="1.30405"
                           yFract="0.2907503"
                           z3="7.77887"
                           zFract="0.3502937"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22781"
                           xFract="0.8089017"
                           y3="3.5576"
                           yFract="0.79320063"
                           z3="7.81001"
                           zFract="0.34432677"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.71874"
                           xFract="0.48286555"
                           y3="2.12561"
                           yFract="0.47392489"
                           z3="9.64826"
                           zFract="0.44063104"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.26162"
                           xFract="0.85286835"
                           y3="3.22058"
                           yFract="0.71805883"
                           z3="11.3524"
                           zFract="0.51181431"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.32767"
                           xFract="0.7854708"
                           y3="3.9424"
                           yFract="0.87899543"
                           z3="11.30611"
                           zFract="0.50823565"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.11862"
                           xFract="0.14721437"
                           y3="0.6217"
                           yFract="0.13861391"
                           z3="5.46078"
                           zFract="0.25320744"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42286"
                           xFract="0.15018821"
                           y3="2.86525"
                           yFract="0.63883464"
                           z3="5.53566"
                           zFract="0.24922763"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71304"
                           xFract="0.64653771"
                           y3="0.64199"
                           yFract="0.14313775"
                           z3="5.53289"
                           zFract="0.24908728"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98807"
                           xFract="0.64508165"
                           y3="2.87458"
                           yFract="0.64091485"
                           z3="5.69309"
                           zFract="0.24923286"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33819"
                           xFract="0.30536687"
                           y3="1.32064"
                           yFract="0.2944492"
                           z3="7.61358"
                           zFract="0.35002469"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62335"
                           xFract="0.30072816"
                           y3="3.59952"
                           yFract="0.80254709"
                           z3="7.7723"
                           zFract="0.34999395"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.95639"
                           xFract="0.81329914"
                           y3="1.30481"
                           yFract="0.29091975"
                           z3="7.77641"
                           zFract="0.35017365"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22756"
                           xFract="0.8088878"
                           y3="3.55729"
                           yFract="0.79313151"
                           z3="7.80939"
                           zFract="0.34429877"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.71626"
                           xFract="0.48263598"
                           y3="2.12336"
                           yFract="0.47342323"
                           z3="9.64775"
                           zFract="0.4406179"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.26019"
                           xFract="0.85281624"
                           y3="3.21856"
                           yFract="0.71760845"
                           z3="11.35484"
                           zFract="0.51193685"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.32652"
                           xFract="0.78509409"
                           y3="3.94379"
                           yFract="0.87930535"
                           z3="11.30869"
                           zFract="0.50835829"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.11869"
                           xFract="0.14733008"
                           y3="0.62078"
                           yFract="0.13840878"
                           z3="5.45726"
                           zFract="0.25304281"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42518"
                           xFract="0.15073558"
                           y3="2.86436"
                           yFract="0.6386362"
                           z3="5.53389"
                           zFract="0.24913896"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71235"
                           xFract="0.64648206"
                           y3="0.64129"
                           yFract="0.14298168"
                           z3="5.53151"
                           zFract="0.24902538"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98671"
                           xFract="0.64466768"
                           y3="2.87594"
                           yFract="0.64121807"
                           z3="5.69232"
                           zFract="0.24919821"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33641"
                           xFract="0.30438413"
                           y3="1.32639"
                           yFract="0.29573122"
                           z3="7.61138"
                           zFract="0.34991649"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62186"
                           xFract="0.3005445"
                           y3="3.59858"
                           yFract="0.80233751"
                           z3="7.76662"
                           zFract="0.34973201"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.95909"
                           xFract="0.81358679"
                           y3="1.30692"
                           yFract="0.2913902"
                           z3="7.76958"
                           zFract="0.3498403"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22685"
                           xFract="0.80884494"
                           y3="3.55644"
                           yFract="0.79294199"
                           z3="7.80767"
                           zFract="0.34422115"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.70939"
                           xFract="0.48200195"
                           y3="2.11711"
                           yFract="0.47202973"
                           z3="9.64633"
                           zFract="0.44058121"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.25623"
                           xFract="0.8526726"
                           y3="3.21296"
                           yFract="0.71635987"
                           z3="11.3616"
                           zFract="0.51227636"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.32333"
                           xFract="0.78404979"
                           y3="3.94764"
                           yFract="0.88016374"
                           z3="11.31585"
                           zFract="0.50869865"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.1189"
                           xFract="0.14731293"
                           y3="0.6213"
                           yFract="0.13852472"
                           z3="5.45514"
                           zFract="0.25294138"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42527"
                           xFract="0.15076742"
                           y3="2.86423"
                           yFract="0.63860722"
                           z3="5.53275"
                           zFract="0.24908517"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71216"
                           xFract="0.64648642"
                           y3="0.64092"
                           yFract="0.14289919"
                           z3="5.53102"
                           zFract="0.24900344"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98685"
                           xFract="0.64470363"
                           y3="2.87586"
                           yFract="0.64120024"
                           z3="5.69143"
                           zFract="0.24915597"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33679"
                           xFract="0.30433321"
                           y3="1.32751"
                           yFract="0.29598093"
                           z3="7.6108"
                           zFract="0.34988618"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62198"
                           xFract="0.30068876"
                           y3="3.59749"
                           yFract="0.80209448"
                           z3="7.76587"
                           zFract="0.34969812"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.95851"
                           xFract="0.81336581"
                           y3="1.3079"
                           yFract="0.2916087"
                           z3="7.76833"
                           zFract="0.3497814"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22604"
                           xFract="0.80861726"
                           y3="3.55708"
                           yFract="0.79308469"
                           z3="7.80685"
                           zFract="0.34418375"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.70704"
                           xFract="0.48177308"
                           y3="2.11508"
                           yFract="0.47157713"
                           z3="9.64413"
                           zFract="0.44048765"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.25522"
                           xFract="0.852494"
                           y3="3.21281"
                           yFract="0.71632643"
                           z3="11.36353"
                           zFract="0.51237053"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.32228"
                           xFract="0.78388677"
                           y3="3.94728"
                           yFract="0.88008348"
                           z3="11.31814"
                           zFract="0.50881026"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.11954"
                           xFract="0.14726673"
                           y3="0.62283"
                           yFract="0.13886585"
                           z3="5.4488"
                           zFract="0.25263805"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42556"
                           xFract="0.15086791"
                           y3="2.86383"
                           yFract="0.63851803"
                           z3="5.52933"
                           zFract="0.24892375"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71157"
                           xFract="0.64649674"
                           y3="0.6398"
                           yFract="0.14264947"
                           z3="5.52956"
                           zFract="0.24893817"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98725"
                           xFract="0.6448054"
                           y3="2.87564"
                           yFract="0.64115118"
                           z3="5.68876"
                           zFract="0.2490293"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33795"
                           xFract="0.30418097"
                           y3="1.3309"
                           yFract="0.29673677"
                           z3="7.60906"
                           zFract="0.34979513"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62237"
                           xFract="0.30112733"
                           y3="3.59422"
                           yFract="0.8013654"
                           z3="7.76364"
                           zFract="0.34959731"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.95677"
                           xFract="0.8127029"
                           y3="1.31084"
                           yFract="0.2922642"
                           z3="7.76457"
                           zFract="0.34960423"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.22361"
                           xFract="0.80793423"
                           y3="3.5590"
                           yFract="0.79351277"
                           z3="7.80437"
                           zFract="0.34407063"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.70001"
                           xFract="0.48108924"
                           y3="2.1090"
                           yFract="0.47022153"
                           z3="9.63751"
                           zFract="0.44020596"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.25219"
                           xFract="0.85195708"
                           y3="3.21237"
                           yFract="0.71622833"
                           z3="11.3693"
                           zFract="0.51265206"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.3191"
                           xFract="0.78339304"
                           y3="3.94619"
                           yFract="0.87984045"
                           z3="11.32502"
                           zFract="0.50914564"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.1208"
                           xFract="0.14716937"
                           y3="0.6259"
                           yFract="0.13955034"
                           z3="5.43611"
                           zFract="0.25203096"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42613"
                           xFract="0.15106585"
                           y3="2.86304"
                           yFract="0.63834189"
                           z3="5.52247"
                           zFract="0.24859998"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71039"
                           xFract="0.64651851"
                           y3="0.63755"
                           yFract="0.14214781"
                           z3="5.52662"
                           zFract="0.24880672"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98806"
                           xFract="0.64501197"
                           y3="2.87519"
                           yFract="0.64105085"
                           z3="5.68342"
                           zFract="0.24877593"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34026"
                           xFract="0.30387456"
                           y3="1.33768"
                           yFract="0.29824843"
                           z3="7.60558"
                           zFract="0.34961306"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62313"
                           xFract="0.30199949"
                           y3="3.58769"
                           yFract="0.79990948"
                           z3="7.75918"
                           zFract="0.34939574"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9533"
                           xFract="0.81137789"
                           y3="1.31673"
                           yFract="0.29357743"
                           z3="7.75704"
                           zFract="0.34924937"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21874"
                           xFract="0.80656624"
                           y3="3.56284"
                           yFract="0.79436894"
                           z3="7.79941"
                           zFract="0.3438444"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.68595"
                           xFract="0.47972155"
                           y3="2.09684"
                           yFract="0.46751035"
                           z3="9.62429"
                           zFract="0.43964352"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.24613"
                           xFract="0.85088324"
                           y3="3.21149"
                           yFract="0.71603212"
                           z3="11.38086"
                           zFract="0.51321606"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.31276"
                           xFract="0.78241056"
                           y3="3.9440"
                           yFract="0.87935217"
                           z3="11.33877"
                           zFract="0.5098159"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.12334"
                           xFract="0.14697961"
                           y3="0.63203"
                           yFract="0.14091708"
                           z3="5.41074"
                           zFract="0.2508172"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42728"
                           xFract="0.15146476"
                           y3="2.86145"
                           yFract="0.63798739"
                           z3="5.50877"
                           zFract="0.24795337"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70804"
                           xFract="0.64656285"
                           y3="0.63306"
                           yFract="0.14114673"
                           z3="5.52075"
                           zFract="0.24854423"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98968"
                           xFract="0.64542512"
                           y3="2.87429"
                           yFract="0.64085019"
                           z3="5.67274"
                           zFract="0.2482692"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34488"
                           xFract="0.30326284"
                           y3="1.35123"
                           yFract="0.30126953"
                           z3="7.59863"
                           zFract="0.34924941"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62465"
                           xFract="0.30374605"
                           y3="3.57461"
                           yFract="0.79699317"
                           z3="7.75027"
                           zFract="0.34899309"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94634"
                           xFract="0.8087229"
                           y3="1.32852"
                           yFract="0.29620612"
                           z3="7.7420"
                           zFract="0.34854063"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20902"
                           xFract="0.80383413"
                           y3="3.57052"
                           yFract="0.79608126"
                           z3="7.7895"
                           zFract="0.34339237"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.65784"
                           xFract="0.47698921"
                           y3="2.07251"
                           yFract="0.46208574"
                           z3="9.59784"
                           zFract="0.43851816"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.23401"
                           xFract="0.84873556"
                           y3="3.20973"
                           yFract="0.71563972"
                           z3="11.40396"
                           zFract="0.51434313"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.30006"
                           xFract="0.78044063"
                           y3="3.93963"
                           yFract="0.87837784"
                           z3="11.36628"
                           zFract="0.51115693"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.12206"
                           xFract="0.14707533"
                           y3="0.62894"
                           yFract="0.14022813"
                           z3="5.42354"
                           zFract="0.25142957"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.4267"
                           xFract="0.15126378"
                           y3="2.86225"
                           yFract="0.63816576"
                           z3="5.51568"
                           zFract="0.24827951"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70923"
                           xFract="0.6465408"
                           y3="0.63533"
                           yFract="0.14165284"
                           z3="5.52371"
                           zFract="0.24867657"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98886"
                           xFract="0.6452155"
                           y3="2.87475"
                           yFract="0.64095275"
                           z3="5.67813"
                           zFract="0.24852494"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34255"
                           xFract="0.30357094"
                           y3="1.3444"
                           yFract="0.29974672"
                           z3="7.60214"
                           zFract="0.34943303"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62389"
                           xFract="0.30286722"
                           y3="3.5812"
                           yFract="0.79846247"
                           z3="7.75476"
                           zFract="0.34919598"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94985"
                           xFract="0.81006119"
                           y3="1.32258"
                           yFract="0.29488174"
                           z3="7.74959"
                           zFract="0.34889829"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21393"
                           xFract="0.80521318"
                           y3="3.56665"
                           yFract="0.79521841"
                           z3="7.7945"
                           zFract="0.34362041"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.67202"
                           xFract="0.47836788"
                           y3="2.08478"
                           yFract="0.46482145"
                           z3="9.61118"
                           zFract="0.43908573"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.24013"
                           xFract="0.84981989"
                           y3="3.21062"
                           yFract="0.71583815"
                           z3="11.39231"
                           zFract="0.51377469"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.30646"
                           xFract="0.7814336"
                           y3="3.94183"
                           yFract="0.87886835"
                           z3="11.35241"
                           zFract="0.51048082"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.12205"
                           xFract="0.14688682"
                           y3="0.63062"
                           yFract="0.1406027"
                           z3="5.42154"
                           zFract="0.2513325"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42458"
                           xFract="0.15069066"
                           y3="2.86372"
                           yFract="0.63849351"
                           z3="5.51341"
                           zFract="0.24817614"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70928"
                           xFract="0.64658934"
                           y3="0.63498"
                           yFract="0.14157481"
                           z3="5.52185"
                           zFract="0.24858931"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98992"
                           xFract="0.64558258"
                           y3="2.87329"
                           yFract="0.64062723"
                           z3="5.67446"
                           zFract="0.24835128"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34094"
                           xFract="0.30355067"
                           y3="1.34178"
                           yFract="0.29916256"
                           z3="7.5984"
                           zFract="0.34926572"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62425"
                           xFract="0.302517"
                           y3="3.58498"
                           yFract="0.79930526"
                           z3="7.75138"
                           zFract="0.34902926"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9495"
                           xFract="0.81014457"
                           y3="1.32122"
                           yFract="0.29457852"
                           z3="7.74563"
                           zFract="0.34871486"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21244"
                           xFract="0.80444756"
                           y3="3.57095"
                           yFract="0.79617714"
                           z3="7.79062"
                           zFract="0.34343459"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.66372"
                           xFract="0.47752847"
                           y3="2.07789"
                           yFract="0.46328526"
                           z3="9.6042"
                           zFract="0.43879208"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.23696"
                           xFract="0.84932476"
                           y3="3.20956"
                           yFract="0.71560181"
                           z3="11.39828"
                           zFract="0.51406709"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.30323"
                           xFract="0.78089688"
                           y3="3.94104"
                           yFract="0.87869221"
                           z3="11.35958"
                           zFract="0.51082953"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.1220"
                           xFract="0.1463174"
                           y3="0.63566"
                           yFract="0.14172642"
                           z3="5.41554"
                           zFract="0.25104133"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.4182"
                           xFract="0.14896633"
                           y3="2.86814"
                           yFract="0.63947899"
                           z3="5.50659"
                           zFract="0.24786561"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70942"
                           xFract="0.64673302"
                           y3="0.63393"
                           yFract="0.1413407"
                           z3="5.51628"
                           zFract="0.24832803"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99311"
                           xFract="0.64668353"
                           y3="2.86893"
                           yFract="0.63965513"
                           z3="5.66345"
                           zFract="0.24783024"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3361"
                           xFract="0.30348568"
                           y3="1.33394"
                           yFract="0.29741456"
                           z3="7.58718"
                           zFract="0.34876376"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62535"
                           xFract="0.30147244"
                           y3="3.5963"
                           yFract="0.80182916"
                           z3="7.74124"
                           zFract="0.34852909"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94846"
                           xFract="0.81039553"
                           y3="1.31715"
                           yFract="0.29367107"
                           z3="7.73377"
                           zFract="0.34816546"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20798"
                           xFract="0.80215038"
                           y3="3.58387"
                           yFract="0.79905777"
                           z3="7.77895"
                           zFract="0.34287565"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.63881"
                           xFract="0.4750083"
                           y3="2.05722"
                           yFract="0.45867669"
                           z3="9.58327"
                           zFract="0.43791164"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.22746"
                           xFract="0.84783909"
                           y3="3.2064"
                           yFract="0.71489726"
                           z3="11.41618"
                           zFract="0.51494376"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.29353"
                           xFract="0.77928481"
                           y3="3.93867"
                           yFract="0.87816379"
                           z3="11.38108"
                           zFract="0.51187519"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.12191"
                           xFract="0.14518049"
                           y3="0.64574"
                           yFract="0.14397385"
                           z3="5.40354"
                           zFract="0.25045896"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40546"
                           xFract="0.14552375"
                           y3="2.87696"
                           yFract="0.64144549"
                           z3="5.49295"
                           zFract="0.24724452"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70972"
                           xFract="0.64702314"
                           y3="0.63184"
                           yFract="0.14087471"
                           z3="5.50513"
                           zFract="0.24780494"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99948"
                           xFract="0.64888461"
                           y3="2.8602"
                           yFract="0.63770869"
                           z3="5.64143"
                           zFract="0.2467882"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32643"
                           xFract="0.30335764"
                           y3="1.31826"
                           yFract="0.29391856"
                           z3="7.56474"
                           zFract="0.34775981"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62755"
                           xFract="0.2993822"
                           y3="3.61895"
                           yFract="0.80687919"
                           z3="7.72096"
                           zFract="0.34752872"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94637"
                           xFract="0.81089663"
                           y3="1.3090"
                           yFract="0.29185395"
                           z3="7.71005"
                           zFract="0.34706672"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19907"
                           xFract="0.79755797"
                           y3="3.60971"
                           yFract="0.80481905"
                           z3="7.75563"
                           zFract="0.34175867"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.5890"
                           xFract="0.46996989"
                           y3="2.01588"
                           yFract="0.44945955"
                           z3="9.5414"
                           zFract="0.43615026"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.20847"
                           xFract="0.84487191"
                           y3="3.20006"
                           yFract="0.7134837"
                           z3="11.45199"
                           zFract="0.51669757"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.27413"
                           xFract="0.77606066"
                           y3="3.93393"
                           yFract="0.87710697"
                           z3="11.42408"
                           zFract="0.51396652"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.12198"
                           xFract="0.14603921"
                           y3="0.63813"
                           yFract="0.14227713"
                           z3="5.4126"
                           zFract="0.25089864"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41508"
                           xFract="0.14812325"
                           y3="2.8703"
                           yFract="0.63996058"
                           z3="5.50324"
                           zFract="0.24771305"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.7095"
                           xFract="0.64680513"
                           y3="0.63342"
                           yFract="0.14122699"
                           z3="5.51355"
                           zFract="0.24819994"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99467"
                           xFract="0.6472228"
                           y3="2.86679"
                           yFract="0.63917799"
                           z3="5.65805"
                           zFract="0.2475747"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33373"
                           xFract="0.30345397"
                           y3="1.3301"
                           yFract="0.2965584"
                           z3="7.58167"
                           zFract="0.34851722"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62589"
                           xFract="0.30095933"
                           y3="3.60186"
                           yFract="0.80306881"
                           z3="7.73627"
                           zFract="0.34828391"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94795"
                           xFract="0.81051906"
                           y3="1.31515"
                           yFract="0.29322515"
                           z3="7.72796"
                           zFract="0.34789633"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.2058"
                           xFract="0.80102479"
                           y3="3.59021"
                           yFract="0.80047134"
                           z3="7.77324"
                           zFract="0.34260213"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.6266"
                           xFract="0.47377281"
                           y3="2.04709"
                           yFract="0.45641811"
                           z3="9.5730"
                           zFract="0.43747957"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.22281"
                           xFract="0.84711337"
                           y3="3.20484"
                           yFract="0.71454944"
                           z3="11.42496"
                           zFract="0.51537376"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.28877"
                           xFract="0.77849339"
                           y3="3.93751"
                           yFract="0.87790516"
                           z3="11.39162"
                           zFract="0.51238782"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.12271"
                           xFract="0.14642467"
                           y3="0.63593"
                           yFract="0.14178662"
                           z3="5.41485"
                           zFract="0.25100629"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41561"
                           xFract="0.14796805"
                           y3="2.87262"
                           yFract="0.64047785"
                           z3="5.50516"
                           zFract="0.24779818"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70827"
                           xFract="0.64599536"
                           y3="0.63857"
                           yFract="0.14237523"
                           z3="5.50709"
                           zFract="0.2478903"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99071"
                           xFract="0.64636725"
                           y3="2.8676"
                           yFract="0.63935859"
                           z3="5.65748"
                           zFract="0.2475579"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32769"
                           xFract="0.30237067"
                           y3="1.32934"
                           yFract="0.29638895"
                           z3="7.57572"
                           zFract="0.34825537"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62404"
                           xFract="0.30031513"
                           y3="3.60444"
                           yFract="0.80364405"
                           z3="7.73059"
                           zFract="0.34801713"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94757"
                           xFract="0.81040561"
                           y3="1.31551"
                           yFract="0.29330542"
                           z3="7.72468"
                           zFract="0.34774218"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20697"
                           xFract="0.80156862"
                           y3="3.58735"
                           yFract="0.79983367"
                           z3="7.76914"
                           zFract="0.34241021"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.61339"
                           xFract="0.47214519"
                           y3="2.03875"
                           yFract="0.45455863"
                           z3="9.56277"
                           zFract="0.43704927"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.21824"
                           xFract="0.84625762"
                           y3="3.20459"
                           yFract="0.7144937"
                           z3="11.43335"
                           zFract="0.51578294"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.28372"
                           xFract="0.77787692"
                           y3="3.93427"
                           yFract="0.87718277"
                           z3="11.40208"
                           zFract="0.51290099"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.12363"
                           xFract="0.14690907"
                           y3="0.63317"
                           yFract="0.14117125"
                           z3="5.41769"
                           zFract="0.25114215"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41629"
                           xFract="0.14777632"
                           y3="2.87553"
                           yFract="0.64112666"
                           z3="5.50756"
                           zFract="0.24790451"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70673"
                           xFract="0.64497906"
                           y3="0.64504"
                           yFract="0.14381778"
                           z3="5.49899"
                           zFract="0.24750202"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98573"
                           xFract="0.64529119"
                           y3="2.86862"
                           yFract="0.63958601"
                           z3="5.65675"
                           zFract="0.24753615"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3201"
                           xFract="0.30100881"
                           y3="1.32839"
                           yFract="0.29617714"
                           z3="7.56823"
                           zFract="0.34792571"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62172"
                           xFract="0.29950677"
                           y3="3.60768"
                           yFract="0.80436644"
                           z3="7.72346"
                           zFract="0.34768224"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94709"
                           xFract="0.81026283"
                           y3="1.31596"
                           yFract="0.29340575"
                           z3="7.72056"
                           zFract="0.34754856"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20845"
                           xFract="0.80225347"
                           y3="3.58376"
                           yFract="0.79903325"
                           z3="7.76399"
                           zFract="0.34216912"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.59679"
                           xFract="0.47009875"
                           y3="2.02828"
                           yFract="0.45222424"
                           z3="9.54991"
                           zFract="0.43650831"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.2125"
                           xFract="0.84518345"
                           y3="3.20427"
                           yFract="0.71442236"
                           z3="11.44389"
                           zFract="0.516297"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.27738"
                           xFract="0.77710213"
                           y3="3.93021"
                           yFract="0.87627756"
                           z3="11.41521"
                           zFract="0.51354514"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.12374"
                           xFract="0.14701918"
                           y3="0.63237"
                           yFract="0.14099288"
                           z3="5.41827"
                           zFract="0.25117052"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41643"
                           xFract="0.14769121"
                           y3="2.87654"
                           yFract="0.64135185"
                           z3="5.50816"
                           zFract="0.24793071"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70608"
                           xFract="0.6446024"
                           y3="0.6473"
                           yFract="0.14432167"
                           z3="5.49637"
                           zFract="0.24737659"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98406"
                           xFract="0.64488615"
                           y3="2.86936"
                           yFract="0.639751"
                           z3="5.6569"
                           zFract="0.24754681"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31763"
                           xFract="0.30054462"
                           y3="1.32827"
                           yFract="0.29615038"
                           z3="7.56583"
                           zFract="0.34781988"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6206"
                           xFract="0.29929357"
                           y3="3.60765"
                           yFract="0.80435975"
                           z3="7.72144"
                           zFract="0.34759028"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94614"
                           xFract="0.8100192"
                           y3="1.3165"
                           yFract="0.29352615"
                           z3="7.71938"
                           zFract="0.34749476"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20885"
                           xFract="0.80252293"
                           y3="3.58203"
                           yFract="0.79864753"
                           z3="7.76212"
                           zFract="0.34208268"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.59026"
                           xFract="0.46924058"
                           y3="2.02464"
                           yFract="0.45141267"
                           z3="9.54532"
                           zFract="0.43631682"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.20997"
                           xFract="0.84506639"
                           y3="3.20092"
                           yFract="0.71367544"
                           z3="11.44807"
                           zFract="0.51650698"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.27517"
                           xFract="0.77650384"
                           y3="3.93175"
                           yFract="0.87662092"
                           z3="11.42016"
                           zFract="0.51378233"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.12378"
                           xFract="0.14706135"
                           y3="0.63206"
                           yFract="0.14092377"
                           z3="5.4185"
                           zFract="0.25118176"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41649"
                           xFract="0.14766061"
                           y3="2.87692"
                           yFract="0.64143657"
                           z3="5.50839"
                           zFract="0.24794075"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70583"
                           xFract="0.64445744"
                           y3="0.64817"
                           yFract="0.14451564"
                           z3="5.49536"
                           zFract="0.24732824"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98342"
                           xFract="0.64473021"
                           y3="2.86965"
                           yFract="0.63981566"
                           z3="5.65695"
                           zFract="0.24755053"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31668"
                           xFract="0.30036651"
                           y3="1.32822"
                           yFract="0.29613923"
                           z3="7.56491"
                           zFract="0.34777933"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62017"
                           xFract="0.29921155"
                           y3="3.60764"
                           yFract="0.80435752"
                           z3="7.72066"
                           zFract="0.34755476"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94578"
                           xFract="0.80992628"
                           y3="1.31671"
                           yFract="0.29357297"
                           z3="7.71893"
                           zFract="0.34747423"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20901"
                           xFract="0.80262717"
                           y3="3.58137"
                           yFract="0.79850037"
                           z3="7.7614"
                           zFract="0.34204938"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.58774"
                           xFract="0.46890888"
                           y3="2.02324"
                           yFract="0.45110053"
                           z3="9.54355"
                           zFract="0.43624297"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.2090"
                           xFract="0.84502213"
                           y3="3.19963"
                           yFract="0.71338782"
                           z3="11.44968"
                           zFract="0.51658784"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.27432"
                           xFract="0.77627287"
                           y3="3.93235"
                           yFract="0.87675469"
                           z3="11.42206"
                           zFract="0.51387337"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a5" 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="a7 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 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.12342"
                           xFract="0.14695065"
                           y3="0.63243"
                           yFract="0.14100626"
                           z3="5.41787"
                           zFract="0.25115248"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41624"
                           xFract="0.14761228"
                           y3="2.87692"
                           yFract="0.64143657"
                           z3="5.50788"
                           zFract="0.24791742"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70572"
                           xFract="0.64445506"
                           y3="0.6480"
                           yFract="0.14447774"
                           z3="5.4957"
                           zFract="0.24734487"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98367"
                           xFract="0.644733"
                           y3="2.87006"
                           yFract="0.63990707"
                           z3="5.6573"
                           zFract="0.24756562"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31688"
                           xFract="0.30039518"
                           y3="1.32831"
                           yFract="0.2961593"
                           z3="7.56507"
                           zFract="0.34778614"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6198"
                           xFract="0.29928773"
                           y3="3.60631"
                           yFract="0.80406098"
                           z3="7.72126"
                           zFract="0.34758633"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94478"
                           xFract="0.80969297"
                           y3="1.31707"
                           yFract="0.29365324"
                           z3="7.71912"
                           zFract="0.34748547"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20873"
                           xFract="0.80260302"
                           y3="3.5811"
                           yFract="0.79844018"
                           z3="7.76129"
                           zFract="0.34204545"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.58664"
                           xFract="0.46870621"
                           y3="2.02315"
                           yFract="0.45108046"
                           z3="9.54335"
                           zFract="0.43623687"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.20859"
                           xFract="0.84497396"
                           y3="3.19935"
                           yFract="0.7133254"
                           z3="11.45032"
                           zFract="0.51661967"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.27389"
                           xFract="0.77620751"
                           y3="3.93219"
                           yFract="0.87671902"
                           z3="11.42286"
                           zFract="0.51391259"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.12237"
                           xFract="0.14662549"
                           y3="0.63353"
                           yFract="0.14125152"
                           z3="5.41597"
                           zFract="0.25106409"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41548"
                           xFract="0.14746535"
                           y3="2.87692"
                           yFract="0.64143657"
                           z3="5.50636"
                           zFract="0.24784795"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70539"
                           xFract="0.64444901"
                           y3="0.64748"
                           yFract="0.1443618"
                           z3="5.49674"
                           zFract="0.24739573"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98442"
                           xFract="0.6447414"
                           y3="2.87129"
                           yFract="0.64018131"
                           z3="5.65832"
                           zFract="0.2476095"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31747"
                           xFract="0.30048148"
                           y3="1.32856"
                           yFract="0.29621504"
                           z3="7.56554"
                           zFract="0.34780618"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61872"
                           xFract="0.29952318"
                           y3="3.60231"
                           yFract="0.80316915"
                           z3="7.72308"
                           zFract="0.34768194"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94177"
                           xFract="0.80899221"
                           y3="1.31814"
                           yFract="0.2938918"
                           z3="7.71969"
                           zFract="0.34751925"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.2079"
                           xFract="0.8025303"
                           y3="3.58031"
                           yFract="0.79826404"
                           z3="7.76096"
                           zFract="0.3420336"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.58334"
                           xFract="0.46809932"
                           y3="2.02287"
                           yFract="0.45101803"
                           z3="9.54276"
                           zFract="0.43621904"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.20736"
                           xFract="0.84483057"
                           y3="3.1985"
                           yFract="0.71313588"
                           z3="11.45223"
                           zFract="0.51671469"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.27259"
                           xFract="0.77600727"
                           y3="3.93173"
                           yFract="0.87661646"
                           z3="11.42526"
                           zFract="0.51403027"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.12025"
                           xFract="0.1459713"
                           y3="0.63573"
                           yFract="0.14174203"
                           z3="5.41219"
                           zFract="0.25088831"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41397"
                           xFract="0.14717342"
                           y3="2.87692"
                           yFract="0.64143657"
                           z3="5.50332"
                           zFract="0.24770897"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70473"
                           xFract="0.6444347"
                           y3="0.64646"
                           yFract="0.14413438"
                           z3="5.49882"
                           zFract="0.24749741"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98593"
                           xFract="0.64476011"
                           y3="2.87375"
                           yFract="0.64072979"
                           z3="5.66037"
                           zFract="0.24769769"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31865"
                           xFract="0.30065407"
                           y3="1.32906"
                           yFract="0.29632652"
                           z3="7.56649"
                           zFract="0.34784674"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61655"
                           xFract="0.29999105"
                           y3="3.59432"
                           yFract="0.8013877"
                           z3="7.72671"
                           zFract="0.3478727"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.93577"
                           xFract="0.80759456"
                           y3="1.32028"
                           yFract="0.29436894"
                           z3="7.72083"
                           zFract="0.34758674"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20624"
                           xFract="0.80238485"
                           y3="3.57873"
                           yFract="0.79791176"
                           z3="7.7603"
                           zFract="0.34200991"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57673"
                           xFract="0.46688361"
                           y3="2.02231"
                           yFract="0.45089318"
                           z3="9.54159"
                           zFract="0.43618388"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.20491"
                           xFract="0.8445435"
                           y3="3.19682"
                           yFract="0.71276131"
                           z3="11.45606"
                           zFract="0.51690515"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.26998"
                           xFract="0.77560597"
                           y3="3.9308"
                           yFract="0.8764091"
                           z3="11.43006"
                           zFract="0.51426568"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.78">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.11915"
                           xFract="0.14569755"
                           y3="0.63628"
                           yFract="0.14186465"
                           z3="5.41212"
                           zFract="0.25088726"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41375"
                           xFract="0.14714755"
                           y3="2.87677"
                           yFract="0.64140313"
                           z3="5.50225"
                           zFract="0.24765941"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.7044"
                           xFract="0.64439644"
                           y3="0.64623"
                           yFract="0.1440831"
                           z3="5.49992"
                           zFract="0.24755061"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98603"
                           xFract="0.64467504"
                           y3="2.87469"
                           yFract="0.64093937"
                           z3="5.66097"
                           zFract="0.24772412"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31763"
                           xFract="0.3005635"
                           y3="1.3281"
                           yFract="0.29611248"
                           z3="7.56634"
                           zFract="0.34784421"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61525"
                           xFract="0.29988743"
                           y3="3.59299"
                           yFract="0.80109116"
                           z3="7.72745"
                           zFract="0.34791357"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.93451"
                           xFract="0.80740094"
                           y3="1.31983"
                           yFract="0.2942686"
                           z3="7.72082"
                           zFract="0.34759065"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20539"
                           xFract="0.80228716"
                           y3="3.57813"
                           yFract="0.79777799"
                           z3="7.76048"
                           zFract="0.34202185"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.57368"
                           xFract="0.46630062"
                           y3="2.02225"
                           yFract="0.4508798"
                           z3="9.54344"
                           zFract="0.43628001"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.20388"
                           xFract="0.84427995"
                           y3="3.1974"
                           yFract="0.71289062"
                           z3="11.45772"
                           zFract="0.51698542"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.2686"
                           xFract="0.77554797"
                           y3="3.92892"
                           yFract="0.87598994"
                           z3="11.43226"
                           zFract="0.51437653"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.79">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.11762"
                           xFract="0.14531624"
                           y3="0.63705"
                           yFract="0.14203633"
                           z3="5.41203"
                           zFract="0.25088615"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41343"
                           xFract="0.14710901"
                           y3="2.87656"
                           yFract="0.64135631"
                           z3="5.50078"
                           zFract="0.24759137"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70394"
                           xFract="0.64434305"
                           y3="0.64591"
                           yFract="0.14401175"
                           z3="5.50145"
                           zFract="0.24762461"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98617"
                           xFract="0.64455662"
                           y3="2.8760"
                           yFract="0.64123145"
                           z3="5.6618"
                           zFract="0.24776066"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31622"
                           xFract="0.30043862"
                           y3="1.32677"
                           yFract="0.29581594"
                           z3="7.56613"
                           zFract="0.3478406"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61344"
                           xFract="0.29974297"
                           y3="3.59114"
                           yFract="0.80067869"
                           z3="7.72849"
                           zFract="0.34797091"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.93277"
                           xFract="0.80713452"
                           y3="1.3192"
                           yFract="0.29412814"
                           z3="7.72082"
                           zFract="0.34759672"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20421"
                           xFract="0.80215343"
                           y3="3.57728"
                           yFract="0.79758847"
                           z3="7.76073"
                           zFract="0.34203847"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.56944"
                           xFract="0.46548868"
                           y3="2.02218"
                           yFract="0.45086419"
                           z3="9.54601"
                           zFract="0.43641354"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.20243"
                           xFract="0.84390967"
                           y3="3.19821"
                           yFract="0.71307122"
                           z3="11.46003"
                           zFract="0.51709717"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.26669"
                           xFract="0.77546969"
                           y3="3.9263"
                           yFract="0.87540579"
                           z3="11.43533"
                           zFract="0.51453116"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.80">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.11711"
                           xFract="0.14519765"
                           y3="0.63723"
                           yFract="0.14207647"
                           z3="5.4122"
                           zFract="0.25089533"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41339"
                           xFract="0.14711016"
                           y3="2.87648"
                           yFract="0.64133847"
                           z3="5.50039"
                           zFract="0.24757323"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70378"
                           xFract="0.64431656"
                           y3="0.64587"
                           yFract="0.14400284"
                           z3="5.50191"
                           zFract="0.24764683"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98611"
                           xFract="0.64450059"
                           y3="2.8764"
                           yFract="0.64132063"
                           z3="5.66202"
                           zFract="0.24777054"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31555"
                           xFract="0.30037239"
                           y3="1.3262"
                           yFract="0.29568886"
                           z3="7.56601"
                           zFract="0.34783782"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61278"
                           xFract="0.29965424"
                           y3="3.59079"
                           yFract="0.80060065"
                           z3="7.72872"
                           zFract="0.34798425"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.93231"
                           xFract="0.80708557"
                           y3="1.31884"
                           yFract="0.29404787"
                           z3="7.72081"
                           zFract="0.34759818"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.2038"
                           xFract="0.80210749"
                           y3="3.57698"
                           yFract="0.79752158"
                           z3="7.76088"
                           zFract="0.34204722"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.5680"
                           xFract="0.46521251"
                           y3="2.02216"
                           yFract="0.45085973"
                           z3="9.54707"
                           zFract="0.4364677"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.20186"
                           xFract="0.84385722"
                           y3="3.19769"
                           yFract="0.71295528"
                           z3="11.46085"
                           zFract="0.51713835"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.26609"
                           xFract="0.77536591"
                           y3="3.92619"
                           yFract="0.87538126"
                           z3="11.43635"
                           zFract="0.51458117"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.11557"
                           xFract="0.14484217"
                           y3="0.63775"
                           yFract="0.14219241"
                           z3="5.41272"
                           zFract="0.25092343"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41324"
                           xFract="0.14710781"
                           y3="2.87624"
                           yFract="0.64128496"
                           z3="5.49923"
                           zFract="0.24751937"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.7033"
                           xFract="0.64423709"
                           y3="0.64575"
                           yFract="0.14397608"
                           z3="5.50328"
                           zFract="0.24771301"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98592"
                           xFract="0.64433281"
                           y3="2.87758"
                           yFract="0.64158373"
                           z3="5.66269"
                           zFract="0.24780071"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31354"
                           xFract="0.30017594"
                           y3="1.32447"
                           yFract="0.29530314"
                           z3="7.56568"
                           zFract="0.34783095"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61081"
                           xFract="0.29939"
                           y3="3.58974"
                           yFract="0.80036655"
                           z3="7.72943"
                           zFract="0.34802516"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.93093"
                           xFract="0.80693984"
                           y3="1.31775"
                           yFract="0.29380485"
                           z3="7.72081"
                           zFract="0.34760398"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20259"
                           xFract="0.80197463"
                           y3="3.57607"
                           yFract="0.79731869"
                           z3="7.76132"
                           zFract="0.34207298"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.5637"
                           xFract="0.46438564"
                           y3="2.02212"
                           yFract="0.45085081"
                           z3="9.55025"
                           zFract="0.43663011"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.20014"
                           xFract="0.84370017"
                           y3="3.19611"
                           yFract="0.71260301"
                           z3="11.4633"
                           zFract="0.51726147"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.26431"
                           xFract="0.77505733"
                           y3="3.92587"
                           yFract="0.87530991"
                           z3="11.43941"
                           zFract="0.51473112"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.1125"
                           xFract="0.14413314"
                           y3="0.63879"
                           yFract="0.14242428"
                           z3="5.41376"
                           zFract="0.25097958"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41294"
                           xFract="0.14710423"
                           y3="2.87575"
                           yFract="0.64117571"
                           z3="5.49691"
                           zFract="0.24741167"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70233"
                           xFract="0.64407733"
                           y3="0.6455"
                           yFract="0.14392034"
                           z3="5.50602"
                           zFract="0.24784541"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98555"
                           xFract="0.64399806"
                           y3="2.87995"
                           yFract="0.64211214"
                           z3="5.66403"
                           zFract="0.247861"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30951"
                           xFract="0.2997811"
                           y3="1.32101"
                           yFract="0.2945317"
                           z3="7.5650"
                           zFract="0.3478163"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60687"
                           xFract="0.29886041"
                           y3="3.58765"
                           yFract="0.79990056"
                           z3="7.73086"
                           zFract="0.34810744"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.92818"
                           xFract="0.8066503"
                           y3="1.31557"
                           yFract="0.2933188"
                           z3="7.72079"
                           zFract="0.34761462"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20017"
                           xFract="0.80170668"
                           y3="3.57427"
                           yFract="0.79691736"
                           z3="7.7622"
                           zFract="0.34212446"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.55509"
                           xFract="0.46273107"
                           y3="2.02203"
                           yFract="0.45083075"
                           z3="9.55662"
                           zFract="0.43695545"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.1967"
                           xFract="0.84338608"
                           y3="3.19295"
                           yFract="0.71189846"
                           z3="11.46821"
                           zFract="0.51750817"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.26073"
                           xFract="0.77443629"
                           y3="3.92523"
                           yFract="0.87516722"
                           z3="11.44554"
                           zFract="0.51503154"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.10637"
                           xFract="0.14271703"
                           y3="0.64087"
                           yFract="0.14288804"
                           z3="5.41582"
                           zFract="0.25109093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41235"
                           xFract="0.1470979"
                           y3="2.87478"
                           yFract="0.64095944"
                           z3="5.49226"
                           zFract="0.24719574"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.7004"
                           xFract="0.64375973"
                           y3="0.6450"
                           yFract="0.14380886"
                           z3="5.51151"
                           zFract="0.24811067"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9848"
                           xFract="0.64332774"
                           y3="2.88468"
                           yFract="0.64316674"
                           z3="5.66671"
                           zFract="0.24798162"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30147"
                           xFract="0.29899417"
                           y3="1.3141"
                           yFract="0.29299105"
                           z3="7.56365"
                           zFract="0.34778739"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59898"
                           xFract="0.29779928"
                           y3="3.58347"
                           yFract="0.79896859"
                           z3="7.7337"
                           zFract="0.3482711"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.92267"
                           xFract="0.80606928"
                           y3="1.31121"
                           yFract="0.29234669"
                           z3="7.72076"
                           zFract="0.34763638"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19533"
                           xFract="0.80117301"
                           y3="3.57065"
                           yFract="0.79611025"
                           z3="7.76397"
                           zFract="0.34222793"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.53787"
                           xFract="0.45942082"
                           y3="2.02186"
                           yFract="0.45079284"
                           z3="9.56935"
                           zFract="0.43760564"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.18981"
                           xFract="0.84275484"
                           y3="3.18664"
                           yFract="0.71049158"
                           z3="11.47803"
                           zFract="0.5180016"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.25358"
                           xFract="0.77319726"
                           y3="3.92394"
                           yFract="0.8748796"
                           z3="11.45779"
                           zFract="0.51563191"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.10974"
                           xFract="0.14349627"
                           y3="0.63972"
                           yFract="0.14263164"
                           z3="5.41469"
                           zFract="0.25102984"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41268"
                           xFract="0.14710173"
                           y3="2.87532"
                           yFract="0.64107984"
                           z3="5.49482"
                           zFract="0.24731459"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70146"
                           xFract="0.64393468"
                           y3="0.64527"
                           yFract="0.14386906"
                           z3="5.50849"
                           zFract="0.24796477"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98521"
                           xFract="0.64369576"
                           y3="2.88208"
                           yFract="0.64258704"
                           z3="5.66523"
                           zFract="0.247915"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3059"
                           xFract="0.29942747"
                           y3="1.31791"
                           yFract="0.29384052"
                           z3="7.56439"
                           zFract="0.34780313"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60332"
                           xFract="0.29838288"
                           y3="3.58577"
                           yFract="0.7994814"
                           z3="7.73214"
                           zFract="0.34818118"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9257"
                           xFract="0.80638852"
                           y3="1.31361"
                           yFract="0.2928818"
                           z3="7.72078"
                           zFract="0.34762457"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1980"
                           xFract="0.80146819"
                           y3="3.57264"
                           yFract="0.79655394"
                           z3="7.7630"
                           zFract="0.34217116"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.54734"
                           xFract="0.46124054"
                           y3="2.02196"
                           yFract="0.45081514"
                           z3="9.56234"
                           zFract="0.43724763"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.1936"
                           xFract="0.84310106"
                           y3="3.19012"
                           yFract="0.71126748"
                           z3="11.47263"
                           zFract="0.51773025"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.25751"
                           xFract="0.77387819"
                           y3="3.92465"
                           yFract="0.8750379"
                           z3="11.45105"
                           zFract="0.5153016"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.10883"
                           xFract="0.143337"
                           y3="0.63957"
                           yFract="0.14259819"
                           z3="5.41544"
                           zFract="0.25106808"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41258"
                           xFract="0.14710349"
                           y3="2.87513"
                           yFract="0.64103748"
                           z3="5.49506"
                           zFract="0.24732652"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70097"
                           xFract="0.64380329"
                           y3="0.6456"
                           yFract="0.14394264"
                           z3="5.5088"
                           zFract="0.24798025"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98435"
                           xFract="0.64347952"
                           y3="2.88253"
                           yFract="0.64268738"
                           z3="5.66545"
                           zFract="0.2479271"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30398"
                           xFract="0.29921621"
                           y3="1.31647"
                           yFract="0.29351946"
                           z3="7.56456"
                           zFract="0.34781909"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60167"
                           xFract="0.29811831"
                           y3="3.58528"
                           yFract="0.79937215"
                           z3="7.7325"
                           zFract="0.34820373"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.92413"
                           xFract="0.80618273"
                           y3="1.31273"
                           yFract="0.29268559"
                           z3="7.72168"
                           zFract="0.34767301"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19703"
                           xFract="0.8013995"
                           y3="3.57157"
                           yFract="0.79631537"
                           z3="7.76369"
                           zFract="0.34220828"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.54389"
                           xFract="0.46058022"
                           y3="2.0219"
                           yFract="0.45080176"
                           z3="9.56399"
                           zFract="0.43733548"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.19215"
                           xFract="0.8428485"
                           y3="3.18987"
                           yFract="0.71121174"
                           z3="11.47475"
                           zFract="0.5178348"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.25579"
                           xFract="0.77370559"
                           y3="3.92321"
                           yFract="0.87471684"
                           z3="11.45377"
                           zFract="0.51543721"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.10611"
                           xFract="0.14286223"
                           y3="0.63911"
                           yFract="0.14249563"
                           z3="5.41772"
                           zFract="0.2511842"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41229"
                           xFract="0.14710851"
                           y3="2.87458"
                           yFract="0.64091485"
                           z3="5.49579"
                           zFract="0.24736269"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69951"
                           xFract="0.6434133"
                           y3="0.64657"
                           yFract="0.14415891"
                           z3="5.50974"
                           zFract="0.24802716"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98178"
                           xFract="0.64283162"
                           y3="2.88389"
                           yFract="0.6429906"
                           z3="5.66609"
                           zFract="0.24796242"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29822"
                           xFract="0.29857909"
                           y3="1.31218"
                           yFract="0.29256296"
                           z3="7.56507"
                           zFract="0.34786693"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5967"
                           xFract="0.29732073"
                           y3="3.58381"
                           yFract="0.7990444"
                           z3="7.7336"
                           zFract="0.34827239"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9194"
                           xFract="0.80556038"
                           y3="1.3101"
                           yFract="0.29209921"
                           z3="7.7244"
                           zFract="0.3478193"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19411"
                           xFract="0.8011926"
                           y3="3.56835"
                           yFract="0.79559744"
                           z3="7.76576"
                           zFract="0.34231969"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.53354"
                           xFract="0.45859593"
                           y3="2.02175"
                           yFract="0.45076832"
                           z3="9.56895"
                           zFract="0.43759946"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.18779"
                           xFract="0.84208888"
                           y3="3.18912"
                           yFract="0.71104452"
                           z3="11.48113"
                           zFract="0.51814945"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.25062"
                           xFract="0.77318587"
                           y3="3.91889"
                           yFract="0.87375366"
                           z3="11.46193"
                           zFract="0.51584409"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.10486"
                           xFract="0.14264389"
                           y3="0.6389"
                           yFract="0.14244881"
                           z3="5.41877"
                           zFract="0.25123767"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41216"
                           xFract="0.14711115"
                           y3="2.87433"
                           yFract="0.64085911"
                           z3="5.49612"
                           zFract="0.24737904"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69884"
                           xFract="0.64323491"
                           y3="0.64701"
                           yFract="0.14425701"
                           z3="5.51017"
                           zFract="0.24804863"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9806"
                           xFract="0.64253352"
                           y3="2.88452"
                           yFract="0.64313106"
                           z3="5.66639"
                           zFract="0.24797892"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29557"
                           xFract="0.29828667"
                           y3="1.3102"
                           yFract="0.2921215"
                           z3="7.5653"
                           zFract="0.34788872"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59442"
                           xFract="0.29695546"
                           y3="3.58313"
                           yFract="0.79889278"
                           z3="7.7341"
                           zFract="0.34830368"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91723"
                           xFract="0.80527524"
                           y3="1.30889"
                           yFract="0.29182943"
                           z3="7.72565"
                           zFract="0.34788652"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19277"
                           xFract="0.80109791"
                           y3="3.56687"
                           yFract="0.79526746"
                           z3="7.76671"
                           zFract="0.34237082"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.52877"
                           xFract="0.45768263"
                           y3="2.02167"
                           yFract="0.45075048"
                           z3="9.57123"
                           zFract="0.43772085"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.18578"
                           xFract="0.84173916"
                           y3="3.18877"
                           yFract="0.71096648"
                           z3="11.48407"
                           zFract="0.51829446"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.24823"
                           xFract="0.77294371"
                           y3="3.91691"
                           yFract="0.8733122"
                           z3="11.46568"
                           zFract="0.5160311"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.10439"
                           xFract="0.14256969"
                           y3="0.63875"
                           yFract="0.14241536"
                           z3="5.4192"
                           zFract="0.25125955"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41203"
                           xFract="0.14709601"
                           y3="2.87424"
                           yFract="0.64083904"
                           z3="5.49645"
                           zFract="0.24739513"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69854"
                           xFract="0.64315469"
                           y3="0.64721"
                           yFract="0.1443016"
                           z3="5.51024"
                           zFract="0.24805247"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98006"
                           xFract="0.64241469"
                           y3="2.88465"
                           yFract="0.64316005"
                           z3="5.66648"
                           zFract="0.2479845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29449"
                           xFract="0.2981645"
                           y3="1.30942"
                           yFract="0.2919476"
                           z3="7.56552"
                           zFract="0.34790351"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59347"
                           xFract="0.29680734"
                           y3="3.58281"
                           yFract="0.79882144"
                           z3="7.73433"
                           zFract="0.3483178"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91617"
                           xFract="0.80512029"
                           y3="1.30844"
                           yFract="0.2917291"
                           z3="7.72634"
                           zFract="0.34792286"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19217"
                           xFract="0.80105521"
                           y3="3.56621"
                           yFract="0.79512031"
                           z3="7.76712"
                           zFract="0.34239298"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.52682"
                           xFract="0.45731119"
                           y3="2.02162"
                           yFract="0.45073933"
                           z3="9.57191"
                           zFract="0.43775863"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.18486"
                           xFract="0.84163905"
                           y3="3.18807"
                           yFract="0.71081041"
                           z3="11.48535"
                           zFract="0.51835863"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.24724"
                           xFract="0.77278564"
                           y3="3.91661"
                           yFract="0.87324531"
                           z3="11.46729"
                           zFract="0.51611037"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.1030"
                           xFract="0.14234872"
                           y3="0.63832"
                           yFract="0.14231949"
                           z3="5.42049"
                           zFract="0.2513251"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41164"
                           xFract="0.14705171"
                           y3="2.87396"
                           yFract="0.64077661"
                           z3="5.49742"
                           zFract="0.24744246"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69764"
                           xFract="0.64291517"
                           y3="0.6478"
                           yFract="0.14443315"
                           z3="5.51044"
                           zFract="0.24806351"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97842"
                           xFract="0.64205209"
                           y3="2.88506"
                           yFract="0.64325146"
                           z3="5.66678"
                           zFract="0.2480027"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29125"
                           xFract="0.297798"
                           y3="1.30708"
                           yFract="0.29142587"
                           z3="7.56618"
                           zFract="0.34794789"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59062"
                           xFract="0.29636519"
                           y3="3.58183"
                           yFract="0.79860294"
                           z3="7.73502"
                           zFract="0.3483602"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91298"
                           xFract="0.80465461"
                           y3="1.30708"
                           yFract="0.29142587"
                           z3="7.72843"
                           zFract="0.34803288"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19039"
                           xFract="0.8009321"
                           y3="3.56422"
                           yFract="0.79467662"
                           z3="7.76833"
                           zFract="0.34245849"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.52095"
                           xFract="0.45619523"
                           y3="2.02145"
                           yFract="0.45070143"
                           z3="9.57396"
                           zFract="0.4378725"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.18209"
                           xFract="0.84133675"
                           y3="3.18597"
                           yFract="0.7103422"
                           z3="11.48919"
                           zFract="0.51855119"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.24427"
                           xFract="0.77230919"
                           y3="3.91573"
                           yFract="0.8730491"
                           z3="11.47209"
                           zFract="0.51634673"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.1002"
                           xFract="0.14190291"
                           y3="0.63746"
                           yFract="0.14212775"
                           z3="5.42306"
                           zFract="0.25145579"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41085"
                           xFract="0.14696117"
                           y3="2.8734"
                           yFract="0.64065176"
                           z3="5.49937"
                           zFract="0.24753761"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69585"
                           xFract="0.64243695"
                           y3="0.64899"
                           yFract="0.14469847"
                           z3="5.51085"
                           zFract="0.24808602"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97514"
                           xFract="0.64132801"
                           y3="2.88587"
                           yFract="0.64343206"
                           z3="5.66737"
                           zFract="0.24803863"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28477"
                           xFract="0.29706611"
                           y3="1.30239"
                           yFract="0.29038019"
                           z3="7.56749"
                           zFract="0.34803619"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58493"
                           xFract="0.29548061"
                           y3="3.57989"
                           yFract="0.79817039"
                           z3="7.7364"
                           zFract="0.34844492"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90661"
                           xFract="0.8037252"
                           y3="1.30436"
                           yFract="0.29081942"
                           z3="7.7326"
                           zFract="0.34825242"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18683"
                           xFract="0.80068587"
                           y3="3.56024"
                           yFract="0.79378924"
                           z3="7.77075"
                           zFract="0.34258951"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.50921"
                           xFract="0.45396331"
                           y3="2.02111"
                           yFract="0.45062562"
                           z3="9.57806"
                           zFract="0.43810026"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.17655"
                           xFract="0.84073328"
                           y3="3.18176"
                           yFract="0.70940354"
                           z3="11.49687"
                           zFract="0.51893631"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.23832"
                           xFract="0.77135435"
                           y3="3.91397"
                           yFract="0.8726567"
                           z3="11.48171"
                           zFract="0.51682041"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.09462"
                           xFract="0.14101516"
                           y3="0.63574"
                           yFract="0.14174426"
                           z3="5.42821"
                           zFract="0.25171758"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40927"
                           xFract="0.1467801"
                           y3="2.87228"
                           yFract="0.64040204"
                           z3="5.50327"
                           zFract="0.24772792"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69226"
                           xFract="0.64147857"
                           y3="0.65137"
                           yFract="0.14522911"
                           z3="5.51166"
                           zFract="0.24813059"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96858"
                           xFract="0.63987874"
                           y3="2.8875"
                           yFract="0.64379548"
                           z3="5.66855"
                           zFract="0.24811047"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27181"
                           xFract="0.29560011"
                           y3="1.29303"
                           yFract="0.28829329"
                           z3="7.57012"
                           zFract="0.34821322"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57355"
                           xFract="0.29371367"
                           y3="3.57599"
                           yFract="0.79730085"
                           z3="7.73916"
                           zFract="0.34861441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89387"
                           xFract="0.80186414"
                           y3="1.29894"
                           yFract="0.28961098"
                           z3="7.74093"
                           zFract="0.34869099"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1797"
                           xFract="0.80019038"
                           y3="3.55229"
                           yFract="0.79201671"
                           z3="7.77559"
                           zFract="0.34285157"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.48575"
                           xFract="0.44950222"
                           y3="2.02044"
                           yFract="0.45047624"
                           z3="9.58626"
                           zFract="0.4385557"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.16547"
                           xFract="0.83952523"
                           y3="3.17335"
                           yFract="0.70752845"
                           z3="11.51223"
                           zFract="0.51970655"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.22642"
                           xFract="0.76944356"
                           y3="3.91046"
                           yFract="0.87187411"
                           z3="11.50093"
                           zFract="0.51776683"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.09747"
                           xFract="0.14146841"
                           y3="0.63662"
                           yFract="0.14194046"
                           z3="5.42557"
                           zFract="0.25158341"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41008"
                           xFract="0.14687339"
                           y3="2.87285"
                           yFract="0.64052913"
                           z3="5.50127"
                           zFract="0.24763034"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6941"
                           xFract="0.64196979"
                           y3="0.65015"
                           yFract="0.1449571"
                           z3="5.51124"
                           zFract="0.24810752"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97194"
                           xFract="0.64062162"
                           y3="2.88666"
                           yFract="0.6436082"
                           z3="5.66795"
                           zFract="0.24807389"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27844"
                           xFract="0.29634989"
                           y3="1.29782"
                           yFract="0.28936127"
                           z3="7.56878"
                           zFract="0.34812291"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57937"
                           xFract="0.29461672"
                           y3="3.57799"
                           yFract="0.79774677"
                           z3="7.73775"
                           zFract="0.34852779"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90039"
                           xFract="0.802817"
                           y3="1.30171"
                           yFract="0.29022858"
                           z3="7.73667"
                           zFract="0.34846669"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18335"
                           xFract="0.80044401"
                           y3="3.55636"
                           yFract="0.79292416"
                           z3="7.77311"
                           zFract="0.34271731"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.49776"
                           xFract="0.45178523"
                           y3="2.02079"
                           yFract="0.45055428"
                           z3="9.58206"
                           zFract="0.43832243"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.17114"
                           xFract="0.84014273"
                           y3="3.17766"
                           yFract="0.7084894"
                           z3="11.50437"
                           zFract="0.51931239"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.23251"
                           xFract="0.77042102"
                           y3="3.91226"
                           yFract="0.87227544"
                           z3="11.4911"
                           zFract="0.51728277"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.09673"
                           xFract="0.14134756"
                           y3="0.63642"
                           yFract="0.14189587"
                           z3="5.42607"
                           zFract="0.25160946"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40908"
                           xFract="0.14668895"
                           y3="2.87277"
                           yFract="0.64051129"
                           z3="5.50234"
                           zFract="0.24768381"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69345"
                           xFract="0.64184968"
                           y3="0.6501"
                           yFract="0.14494595"
                           z3="5.51124"
                           zFract="0.24810948"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97116"
                           xFract="0.64051747"
                           y3="2.88624"
                           yFract="0.64351455"
                           z3="5.66825"
                           zFract="0.24809099"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27701"
                           xFract="0.29617672"
                           y3="1.29689"
                           yFract="0.28915391"
                           z3="7.5698"
                           zFract="0.34817668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5778"
                           xFract="0.29444091"
                           y3="3.57684"
                           yFract="0.79749037"
                           z3="7.73846"
                           zFract="0.34856772"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89776"
                           xFract="0.80235408"
                           y3="1.3013"
                           yFract="0.29013716"
                           z3="7.73839"
                           zFract="0.34855606"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18183"
                           xFract="0.80028343"
                           y3="3.55516"
                           yFract="0.79265661"
                           z3="7.7735"
                           zFract="0.34274209"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.49458"
                           xFract="0.4511971"
                           y3="2.02055"
                           yFract="0.45050077"
                           z3="9.58176"
                           zFract="0.43831787"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.16934"
                           xFract="0.83987359"
                           y3="3.17695"
                           yFract="0.7083311"
                           z3="11.50685"
                           zFract="0.5194357"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.23046"
                           xFract="0.77015575"
                           y3="3.91108"
                           yFract="0.87201234"
                           z3="11.49422"
                           zFract="0.51743776"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.09448"
                           xFract="0.14098032"
                           y3="0.63581"
                           yFract="0.14175986"
                           z3="5.42757"
                           zFract="0.25168769"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40609"
                           xFract="0.14613977"
                           y3="2.87251"
                           yFract="0.64045332"
                           z3="5.50553"
                           zFract="0.24784327"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69151"
                           xFract="0.64149017"
                           y3="0.64996"
                           yFract="0.14491474"
                           z3="5.51123"
                           zFract="0.24811484"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96883"
                           xFract="0.64020917"
                           y3="2.88496"
                           yFract="0.64322917"
                           z3="5.66918"
                           zFract="0.2481437"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27274"
                           xFract="0.29566218"
                           y3="1.29409"
                           yFract="0.28852963"
                           z3="7.57286"
                           zFract="0.34833796"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57309"
                           xFract="0.29391128"
                           y3="3.57341"
                           yFract="0.79672562"
                           z3="7.74061"
                           zFract="0.34868841"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88988"
                           xFract="0.80096948"
                           y3="1.30005"
                           yFract="0.28985847"
                           z3="7.74354"
                           zFract="0.3488237"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17729"
                           xFract="0.7998022"
                           y3="3.55159"
                           yFract="0.79186064"
                           z3="7.77466"
                           zFract="0.34281584"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.48506"
                           xFract="0.44943657"
                           y3="2.01983"
                           yFract="0.45034024"
                           z3="9.58085"
                           zFract="0.43830363"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.16394"
                           xFract="0.83906284"
                           y3="3.17485"
                           yFract="0.70786289"
                           z3="11.51428"
                           zFract="0.51980511"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.2243"
                           xFract="0.76935689"
                           y3="3.90755"
                           yFract="0.8712253"
                           z3="11.50357"
                           zFract="0.51790228"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.08999"
                           xFract="0.14024666"
                           y3="0.6346"
                           yFract="0.14149008"
                           z3="5.43056"
                           zFract="0.25184365"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.4001"
                           xFract="0.14503726"
                           y3="2.87201"
                           yFract="0.64034184"
                           z3="5.51192"
                           zFract="0.24816268"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68763"
                           xFract="0.64077226"
                           y3="0.64967"
                           yFract="0.14485008"
                           z3="5.5112"
                           zFract="0.2481251"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96418"
                           xFract="0.6395934"
                           y3="2.88241"
                           yFract="0.64266062"
                           z3="5.67103"
                           zFract="0.2482486"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26419"
                           xFract="0.29463006"
                           y3="1.2885"
                           yFract="0.28728328"
                           z3="7.5790"
                           zFract="0.34866146"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56367"
                           xFract="0.292852"
                           y3="3.56655"
                           yFract="0.79519612"
                           z3="7.7449"
                           zFract="0.34892932"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87411"
                           xFract="0.79819833"
                           y3="1.29755"
                           yFract="0.28930107"
                           z3="7.75386"
                           zFract="0.34935997"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1682"
                           xFract="0.79883894"
                           y3="3.54444"
                           yFract="0.79026648"
                           z3="7.77698"
                           zFract="0.3429634"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.46601"
                           xFract="0.44591358"
                           y3="2.01839"
                           yFract="0.45001917"
                           z3="9.57904"
                           zFract="0.43827567"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.15314"
                           xFract="0.83744246"
                           y3="3.17064"
                           yFract="0.70692423"
                           z3="11.52915"
                           zFract="0.52054442"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.21199"
                           xFract="0.76776"
                           y3="3.9005"
                           yFract="0.86965343"
                           z3="11.52229"
                           zFract="0.51883222"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.08828"
                           xFract="0.13995716"
                           y3="0.63423"
                           yFract="0.14140759"
                           z3="5.43188"
                           zFract="0.25191144"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39702"
                           xFract="0.14447513"
                           y3="2.87171"
                           yFract="0.64027495"
                           z3="5.51391"
                           zFract="0.2482659"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68586"
                           xFract="0.64055224"
                           y3="0.64857"
                           yFract="0.14460483"
                           z3="5.5117"
                           zFract="0.24815562"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96277"
                           xFract="0.63953627"
                           y3="2.88047"
                           yFract="0.64222808"
                           z3="5.67186"
                           zFract="0.24829504"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26084"
                           xFract="0.29417676"
                           y3="1.28675"
                           yFract="0.2868931"
                           z3="7.58116"
                           zFract="0.34877589"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56051"
                           xFract="0.29243544"
                           y3="3.5648"
                           yFract="0.79480594"
                           z3="7.74602"
                           zFract="0.34899417"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86924"
                           xFract="0.79739232"
                           y3="1.29633"
                           yFract="0.28902906"
                           z3="7.75663"
                           zFract="0.34950666"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16405"
                           xFract="0.79824986"
                           y3="3.54252"
                           yFract="0.7898384"
                           z3="7.77714"
                           zFract="0.34298613"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.45951"
                           xFract="0.444778"
                           y3="2.0173"
                           yFract="0.44977615"
                           z3="9.57774"
                           zFract="0.43823495"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.14867"
                           xFract="0.83707362"
                           y3="3.16618"
                           yFract="0.70592983"
                           z3="11.53485"
                           zFract="0.52083352"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.20738"
                           xFract="0.76683432"
                           y3="3.90081"
                           yFract="0.86972255"
                           z3="11.52938"
                           zFract="0.51917929"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.08793"
                           xFract="0.13989727"
                           y3="0.63416"
                           yFract="0.14139198"
                           z3="5.43216"
                           zFract="0.25192577"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39638"
                           xFract="0.14435806"
                           y3="2.87165"
                           yFract="0.64026158"
                           z3="5.51433"
                           zFract="0.24828765"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68549"
                           xFract="0.64050625"
                           y3="0.64834"
                           yFract="0.14455355"
                           z3="5.51181"
                           zFract="0.24816226"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96247"
                           xFract="0.6395227"
                           y3="2.88007"
                           yFract="0.64213889"
                           z3="5.67203"
                           zFract="0.24830459"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26014"
                           xFract="0.29408141"
                           y3="1.28639"
                           yFract="0.28681284"
                           z3="7.58161"
                           zFract="0.34879973"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55986"
                           xFract="0.29234976"
                           y3="3.56444"
                           yFract="0.79472567"
                           z3="7.74626"
                           zFract="0.34900796"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86822"
                           xFract="0.797224"
                           y3="1.29607"
                           yFract="0.28897109"
                           z3="7.75721"
                           zFract="0.34953739"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16319"
                           xFract="0.79812691"
                           y3="3.54213"
                           yFract="0.78975144"
                           z3="7.77717"
                           zFract="0.34299067"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.45816"
                           xFract="0.44454255"
                           y3="2.01707"
                           yFract="0.44972487"
                           z3="9.57746"
                           zFract="0.43822602"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.14774"
                           xFract="0.83699711"
                           y3="3.16525"
                           yFract="0.70572248"
                           z3="11.53604"
                           zFract="0.52089387"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.20642"
                           xFract="0.76664206"
                           y3="3.90087"
                           yFract="0.86973593"
                           z3="11.53085"
                           zFract="0.51925127"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.08675"
                           xFract="0.13970135"
                           y3="0.63387"
                           yFract="0.14132732"
                           z3="5.43325"
                           zFract="0.25198105"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39389"
                           xFract="0.14391776"
                           y3="2.87128"
                           yFract="0.64017908"
                           z3="5.5149"
                           zFract="0.24832232"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68398"
                           xFract="0.64039313"
                           y3="0.64673"
                           yFract="0.14419458"
                           z3="5.51265"
                           zFract="0.24820891"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96167"
                           xFract="0.63960126"
                           y3="2.87797"
                           yFract="0.64167068"
                           z3="5.67254"
                           zFract="0.24833445"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25765"
                           xFract="0.29369443"
                           y3="1.28554"
                           yFract="0.28662332"
                           z3="7.58266"
                           zFract="0.34885784"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55816"
                           xFract="0.2920211"
                           y3="3.56444"
                           yFract="0.79472567"
                           z3="7.74627"
                           zFract="0.34901334"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86639"
                           xFract="0.79700903"
                           y3="1.29482"
                           yFract="0.28869239"
                           z3="7.75761"
                           zFract="0.34956362"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15985"
                           xFract="0.79752562"
                           y3="3.54173"
                           yFract="0.78966226"
                           z3="7.77672"
                           zFract="0.34297976"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.45475"
                           xFract="0.44402546"
                           y3="2.01579"
                           yFract="0.44943948"
                           z3="9.57647"
                           zFract="0.43819132"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.14481"
                           xFract="0.83655394"
                           y3="3.16414"
                           yFract="0.70547499"
                           z3="11.53981"
                           zFract="0.52108193"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.20309"
                           xFract="0.76616376"
                           y3="3.89938"
                           yFract="0.86940372"
                           z3="11.53551"
                           zFract="0.51948309"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.08322"
                           xFract="0.13911441"
                           y3="0.63301"
                           yFract="0.14113558"
                           z3="5.43652"
                           zFract="0.25214685"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38643"
                           xFract="0.14259992"
                           y3="2.87016"
                           yFract="0.63992937"
                           z3="5.51662"
                           zFract="0.24842682"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67945"
                           xFract="0.64005267"
                           y3="0.64191"
                           yFract="0.14311992"
                           z3="5.51517"
                           zFract="0.24834885"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95925"
                           xFract="0.63983088"
                           y3="2.87169"
                           yFract="0.64027049"
                           z3="5.67407"
                           zFract="0.24842406"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25018"
                           xFract="0.29253458"
                           y3="1.28298"
                           yFract="0.28605255"
                           z3="7.58581"
                           zFract="0.34903219"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55307"
                           xFract="0.29103706"
                           y3="3.56444"
                           yFract="0.79472567"
                           z3="7.7463"
                           zFract="0.34902944"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86091"
                           xFract="0.79636719"
                           y3="1.29106"
                           yFract="0.28785406"
                           z3="7.7588"
                           zFract="0.34964182"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14983"
                           xFract="0.79572063"
                           y3="3.54054"
                           yFract="0.78939694"
                           z3="7.77538"
                           zFract="0.34294748"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.44451"
                           xFract="0.44247114"
                           y3="2.01196"
                           yFract="0.44858555"
                           z3="9.5735"
                           zFract="0.43808723"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.13602"
                           xFract="0.83522441"
                           y3="3.16081"
                           yFract="0.70473254"
                           z3="11.55111"
                           zFract="0.52164564"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1931"
                           xFract="0.76472885"
                           y3="3.89491"
                           yFract="0.86840709"
                           z3="11.54947"
                           zFract="0.52017759"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.07616"
                           xFract="0.13793942"
                           y3="0.6313"
                           yFract="0.14075432"
                           z3="5.44306"
                           zFract="0.25247844"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37152"
                           xFract="0.13996505"
                           y3="2.86793"
                           yFract="0.63943217"
                           z3="5.52005"
                           zFract="0.24863529"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6704"
                           xFract="0.6393748"
                           y3="0.63226"
                           yFract="0.14096836"
                           z3="5.5202"
                           zFract="0.24862824"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95441"
                           xFract="0.64029122"
                           y3="2.85912"
                           yFract="0.63746789"
                           z3="5.67713"
                           zFract="0.2486033"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23524"
                           xFract="0.29021488"
                           y3="1.27786"
                           yFract="0.28491099"
                           z3="7.5921"
                           zFract="0.34938043"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5429"
                           xFract="0.28907201"
                           y3="3.56443"
                           yFract="0.79472344"
                           z3="7.74636"
                           zFract="0.34906163"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84995"
                           xFract="0.79508349"
                           y3="1.28354"
                           yFract="0.2861774"
                           z3="7.76118"
                           zFract="0.34979822"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12978"
                           xFract="0.79210871"
                           y3="3.53816"
                           yFract="0.7888663"
                           z3="7.77269"
                           zFract="0.34288248"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42405"
                           xFract="0.43936636"
                           y3="2.0043"
                           yFract="0.44687768"
                           z3="9.56755"
                           zFract="0.43787852"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.11843"
                           xFract="0.83256343"
                           y3="3.15415"
                           yFract="0.70324763"
                           z3="11.57372"
                           zFract="0.52277358"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.17313"
                           xFract="0.76186097"
                           y3="3.88597"
                           yFract="0.86641383"
                           z3="11.5774"
                           zFract="0.52156703"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.08016"
                           xFract="0.13860501"
                           y3="0.63227"
                           yFract="0.14097059"
                           z3="5.43935"
                           zFract="0.25229035"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37997"
                           xFract="0.14145874"
                           y3="2.86919"
                           yFract="0.6397131"
                           z3="5.51811"
                           zFract="0.24851733"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67553"
                           xFract="0.63975906"
                           y3="0.63773"
                           yFract="0.14218795"
                           z3="5.51735"
                           zFract="0.24846993"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95715"
                           xFract="0.64003018"
                           y3="2.86624"
                           yFract="0.63905537"
                           z3="5.6754"
                           zFract="0.24850193"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24371"
                           xFract="0.2915303"
                           y3="1.28076"
                           yFract="0.28555758"
                           z3="7.58853"
                           zFract="0.34918282"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54866"
                           xFract="0.29018447"
                           y3="3.56444"
                           yFract="0.79472567"
                           z3="7.74633"
                           zFract="0.34904358"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85616"
                           xFract="0.79581093"
                           y3="1.2878"
                           yFract="0.28712721"
                           z3="7.75983"
                           zFract="0.34970953"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14114"
                           xFract="0.79415499"
                           y3="3.53951"
                           yFract="0.78916729"
                           z3="7.77421"
                           zFract="0.34291911"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.43564"
                           xFract="0.44112504"
                           y3="2.00864"
                           yFract="0.44784532"
                           z3="9.57092"
                           zFract="0.43799673"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.1284"
                           xFract="0.83407221"
                           y3="3.15792"
                           yFract="0.70408818"
                           z3="11.56091"
                           zFract="0.52213452"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.18445"
                           xFract="0.76348637"
                           y3="3.89104"
                           yFract="0.86754424"
                           z3="11.56157"
                           zFract="0.52077952"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <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="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="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 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.07863"
                           xFract="0.13857465"
                           y3="0.62988"
                           yFract="0.14043771"
                           z3="5.4396"
                           zFract="0.25231054"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37855"
                           xFract="0.14137969"
                           y3="2.86743"
                           yFract="0.63932069"
                           z3="5.51666"
                           zFract="0.248456"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67208"
                           xFract="0.63930421"
                           y3="0.63582"
                           yFract="0.14176209"
                           z3="5.51764"
                           zFract="0.24849675"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95336"
                           xFract="0.63962065"
                           y3="2.86333"
                           yFract="0.63840655"
                           z3="5.67411"
                           zFract="0.24845691"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23946"
                           xFract="0.29067089"
                           y3="1.2811"
                           yFract="0.28563338"
                           z3="7.58908"
                           zFract="0.34922045"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54515"
                           xFract="0.28946924"
                           y3="3.56477"
                           yFract="0.79479925"
                           z3="7.74475"
                           zFract="0.34897866"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85464"
                           xFract="0.79578585"
                           y3="1.28538"
                           yFract="0.28658765"
                           z3="7.75809"
                           zFract="0.34963592"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13629"
                           xFract="0.79319735"
                           y3="3.53969"
                           yFract="0.78920742"
                           z3="7.77447"
                           zFract="0.34294507"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.43214"
                           xFract="0.44074825"
                           y3="2.00594"
                           yFract="0.44724333"
                           z3="9.5710"
                           zFract="0.43801511"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.12327"
                           xFract="0.83342695"
                           y3="3.1548"
                           yFract="0.70339255"
                           z3="11.56703"
                           zFract="0.52244309"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.17882"
                           xFract="0.76250565"
                           y3="3.89007"
                           yFract="0.86732796"
                           z3="11.56904"
                           zFract="0.52114959"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.07574"
                           xFract="0.13851904"
                           y3="0.62535"
                           yFract="0.13942771"
                           z3="5.44008"
                           zFract="0.25234908"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37586"
                           xFract="0.14123169"
                           y3="2.86408"
                           yFract="0.63857377"
                           z3="5.51392"
                           zFract="0.24834017"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66553"
                           xFract="0.63843884"
                           y3="0.63221"
                           yFract="0.14095721"
                           z3="5.51819"
                           zFract="0.24854761"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94618"
                           xFract="0.63884561"
                           y3="2.85781"
                           yFract="0.63717582"
                           z3="5.67167"
                           zFract="0.2483718"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23143"
                           xFract="0.28904627"
                           y3="1.28175"
                           yFract="0.28577831"
                           z3="7.59012"
                           zFract="0.34929157"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53849"
                           xFract="0.28811281"
                           y3="3.56539"
                           yFract="0.79493748"
                           z3="7.74175"
                           zFract="0.34885539"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85177"
                           xFract="0.79573855"
                           y3="1.28081"
                           yFract="0.28556873"
                           z3="7.75479"
                           zFract="0.34949624"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12712"
                           xFract="0.79138565"
                           y3="3.54004"
                           yFract="0.78928546"
                           z3="7.77495"
                           zFract="0.34299357"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42549"
                           xFract="0.44003125"
                           y3="2.00082"
                           yFract="0.44610178"
                           z3="9.57116"
                           zFract="0.43805039"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.11358"
                           xFract="0.83220886"
                           y3="3.1489"
                           yFract="0.70207709"
                           z3="11.57863"
                           zFract="0.52302784"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16815"
                           xFract="0.76064719"
                           y3="3.88823"
                           yFract="0.86691772"
                           z3="11.58318"
                           zFract="0.52185015"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.0751"
                           xFract="0.13851193"
                           y3="0.6243"
                           yFract="0.1391936"
                           z3="5.43987"
                           zFract="0.25234278"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37533"
                           xFract="0.14121474"
                           y3="2.86331"
                           yFract="0.63840209"
                           z3="5.51325"
                           zFract="0.24831139"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66415"
                           xFract="0.63825423"
                           y3="0.63147"
                           yFract="0.14079222"
                           z3="5.51812"
                           zFract="0.24854952"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94461"
                           xFract="0.63866092"
                           y3="2.85674"
                           yFract="0.63693725"
                           z3="5.67102"
                           zFract="0.24834747"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22984"
                           xFract="0.2887"
                           y3="1.2821"
                           yFract="0.28585634"
                           z3="7.59026"
                           zFract="0.34930217"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53698"
                           xFract="0.28783532"
                           y3="3.56526"
                           yFract="0.7949085"
                           z3="7.7411"
                           zFract="0.34882932"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85101"
                           xFract="0.79568046"
                           y3="1.28001"
                           yFract="0.28539036"
                           z3="7.75397"
                           zFract="0.3494611"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12529"
                           xFract="0.79102742"
                           y3="3.54008"
                           yFract="0.78929438"
                           z3="7.77506"
                           zFract="0.34300397"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42434"
                           xFract="0.4399322"
                           y3="1.99971"
                           yFract="0.44585429"
                           z3="9.57118"
                           zFract="0.43805651"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.11154"
                           xFract="0.83183668"
                           y3="3.1487"
                           yFract="0.7020325"
                           z3="11.58112"
                           zFract="0.52315147"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16575"
                           xFract="0.76034424"
                           y3="3.88678"
                           yFract="0.86659443"
                           z3="11.5862"
                           zFract="0.52200189"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.07321"
                           xFract="0.13849527"
                           y3="0.62116"
                           yFract="0.13849351"
                           z3="5.43924"
                           zFract="0.25232377"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37374"
                           xFract="0.14116501"
                           y3="2.86099"
                           yFract="0.63788483"
                           z3="5.51124"
                           zFract="0.24822508"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66001"
                           xFract="0.63769818"
                           y3="0.62927"
                           yFract="0.14030171"
                           z3="5.5179"
                           zFract="0.24855477"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93987"
                           xFract="0.63810327"
                           y3="2.85351"
                           yFract="0.63621709"
                           z3="5.66909"
                           zFract="0.24827554"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22507"
                           xFract="0.28766121"
                           y3="1.28315"
                           yFract="0.28609045"
                           z3="7.59068"
                           zFract="0.34933398"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53247"
                           xFract="0.28700783"
                           y3="3.56486"
                           yFract="0.79481931"
                           z3="7.73913"
                           zFract="0.34875012"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84874"
                           xFract="0.79550705"
                           y3="1.27762"
                           yFract="0.28485748"
                           z3="7.75151"
                           zFract="0.34935566"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1198"
                           xFract="0.78995271"
                           y3="3.5402"
                           yFract="0.78932113"
                           z3="7.7754"
                           zFract="0.34303564"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42087"
                           xFract="0.4396323"
                           y3="1.99637"
                           yFract="0.44510961"
                           z3="9.57126"
                           zFract="0.43807587"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.10544"
                           xFract="0.83072401"
                           y3="3.1481"
                           yFract="0.70189872"
                           z3="11.58861"
                           zFract="0.52352322"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15854"
                           xFract="0.75943457"
                           y3="3.88242"
                           yFract="0.86562232"
                           z3="11.59526"
                           zFract="0.52245715"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.0724"
                           xFract="0.13848861"
                           y3="0.61981"
                           yFract="0.13819251"
                           z3="5.43898"
                           zFract="0.25231611"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37306"
                           xFract="0.1411435"
                           y3="2.8600"
                           yFract="0.6376641"
                           z3="5.51038"
                           zFract="0.24818815"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65824"
                           xFract="0.63746039"
                           y3="0.62833"
                           yFract="0.14009213"
                           z3="5.51781"
                           zFract="0.24855721"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93785"
                           xFract="0.63786601"
                           y3="2.85213"
                           yFract="0.63590941"
                           z3="5.66826"
                           zFract="0.24824454"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22303"
                           xFract="0.28721684"
                           y3="1.2836"
                           yFract="0.28619078"
                           z3="7.59086"
                           zFract="0.34934761"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53054"
                           xFract="0.28665359"
                           y3="3.56469"
                           yFract="0.79478141"
                           z3="7.73829"
                           zFract="0.34871636"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84777"
                           xFract="0.79543391"
                           y3="1.27659"
                           yFract="0.28462784"
                           z3="7.75046"
                           zFract="0.34931067"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11745"
                           xFract="0.78949173"
                           y3="3.54026"
                           yFract="0.78933451"
                           z3="7.77554"
                           zFract="0.34304893"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41939"
                           xFract="0.43950499"
                           y3="1.99494"
                           yFract="0.44479077"
                           z3="9.57129"
                           zFract="0.43808394"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.10284"
                           xFract="0.83024912"
                           y3="3.14785"
                           yFract="0.70184298"
                           z3="11.59181"
                           zFract="0.52368202"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15546"
                           xFract="0.75904569"
                           y3="3.88056"
                           yFract="0.86520762"
                           z3="11.59913"
                           zFract="0.52265161"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.07183"
                           xFract="0.13846393"
                           y3="0.61904"
                           yFract="0.13802083"
                           z3="5.43816"
                           zFract="0.25228037"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37238"
                           xFract="0.14107979"
                           y3="2.85939"
                           yFract="0.63752809"
                           z3="5.50996"
                           zFract="0.24817133"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65733"
                           xFract="0.63734776"
                           y3="0.62776"
                           yFract="0.13996504"
                           z3="5.51738"
                           zFract="0.24854051"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93692"
                           xFract="0.63774952"
                           y3="2.85156"
                           yFract="0.63578232"
                           z3="5.66777"
                           zFract="0.24822507"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22212"
                           xFract="0.28697871"
                           y3="1.28416"
                           yFract="0.28631564"
                           z3="7.59081"
                           zFract="0.34934694"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52931"
                           xFract="0.28650575"
                           y3="3.56388"
                           yFract="0.79460081"
                           z3="7.73792"
                           zFract="0.34870382"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84666"
                           xFract="0.7952282"
                           y3="1.27651"
                           yFract="0.28461"
                           z3="7.74976"
                           zFract="0.349281"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11632"
                           xFract="0.78929104"
                           y3="3.5401"
                           yFract="0.78929884"
                           z3="7.77544"
                           zFract="0.34304774"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41896"
                           xFract="0.43951848"
                           y3="1.99407"
                           yFract="0.4445968"
                           z3="9.57106"
                           zFract="0.43807579"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.10117"
                           xFract="0.83000956"
                           y3="3.1471"
                           yFract="0.70167576"
                           z3="11.59375"
                           zFract="0.52377956"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.15358"
                           xFract="0.75873998"
                           y3="3.88004"
                           yFract="0.86509168"
                           z3="11.60146"
                           zFract="0.52276776"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.07014"
                           xFract="0.13839487"
                           y3="0.61672"
                           yFract="0.13750357"
                           z3="5.43572"
                           zFract="0.25217408"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37035"
                           xFract="0.14088724"
                           y3="2.85759"
                           yFract="0.63712677"
                           z3="5.50871"
                           zFract="0.24812126"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65459"
                           xFract="0.63700685"
                           y3="0.62606"
                           yFract="0.13958601"
                           z3="5.51608"
                           zFract="0.24848996"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93411"
                           xFract="0.63739729"
                           y3="2.84984"
                           yFract="0.63539883"
                           z3="5.66631"
                           zFract="0.24816722"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2194"
                           xFract="0.28626405"
                           y3="1.28586"
                           yFract="0.28669467"
                           z3="7.59067"
                           zFract="0.34934535"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52565"
                           xFract="0.28606805"
                           y3="3.56145"
                           yFract="0.79405902"
                           z3="7.73679"
                           zFract="0.34866516"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84332"
                           xFract="0.79461025"
                           y3="1.27626"
                           yFract="0.28455426"
                           z3="7.74766"
                           zFract="0.34919204"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11294"
                           xFract="0.78869089"
                           y3="3.53962"
                           yFract="0.78919182"
                           z3="7.77514"
                           zFract="0.34304415"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41765"
                           xFract="0.43955287"
                           y3="1.99148"
                           yFract="0.44401934"
                           z3="9.5704"
                           zFract="0.43805278"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.09617"
                           xFract="0.82929169"
                           y3="3.14486"
                           yFract="0.70117633"
                           z3="11.59955"
                           zFract="0.5240712"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.14793"
                           xFract="0.75782204"
                           y3="3.87847"
                           yFract="0.86474163"
                           z3="11.60847"
                           zFract="0.52311721"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06675"
                           xFract="0.13825592"
                           y3="0.61207"
                           yFract="0.13646681"
                           z3="5.43085"
                           zFract="0.25196201"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3663"
                           xFract="0.14050519"
                           y3="2.85398"
                           yFract="0.63632188"
                           z3="5.50621"
                           zFract="0.2480211"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64912"
                           xFract="0.63632584"
                           y3="0.62267"
                           yFract="0.13883018"
                           z3="5.51348"
                           zFract="0.24838882"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92849"
                           xFract="0.63669173"
                           y3="2.84641"
                           yFract="0.63463408"
                           z3="5.66339"
                           zFract="0.24805148"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21396"
                           xFract="0.28483362"
                           y3="1.28927"
                           yFract="0.28745496"
                           z3="7.5904"
                           zFract="0.34934262"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51831"
                           xFract="0.28518767"
                           y3="3.5566"
                           yFract="0.79297767"
                           z3="7.73455"
                           zFract="0.34858882"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83665"
                           xFract="0.79337627"
                           y3="1.27576"
                           yFract="0.28444278"
                           z3="7.74346"
                           zFract="0.3490141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10617"
                           xFract="0.78748645"
                           y3="3.53868"
                           yFract="0.78898223"
                           z3="7.77455"
                           zFract="0.34303744"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41505"
                           xFract="0.43962552"
                           y3="1.9863"
                           yFract="0.4428644"
                           z3="9.56907"
                           zFract="0.43800622"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08618"
                           xFract="0.82785789"
                           y3="3.14038"
                           yFract="0.70017748"
                           z3="11.61115"
                           zFract="0.52465444"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.13664"
                           xFract="0.75598809"
                           y3="3.87533"
                           yFract="0.86404154"
                           z3="11.62249"
                           zFract="0.52381607"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06527"
                           xFract="0.13819303"
                           y3="0.61006"
                           yFract="0.13601866"
                           z3="5.42873"
                           zFract="0.25186968"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36453"
                           xFract="0.14033626"
                           y3="2.85242"
                           yFract="0.63597407"
                           z3="5.50513"
                           zFract="0.24797789"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64675"
                           xFract="0.63603091"
                           y3="0.6212"
                           yFract="0.13850243"
                           z3="5.51234"
                           zFract="0.24834436"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92604"
                           xFract="0.63638356"
                           y3="2.84492"
                           yFract="0.63430187"
                           z3="5.66212"
                           zFract="0.24800116"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21159"
                           xFract="0.28421217"
                           y3="1.29074"
                           yFract="0.28778271"
                           z3="7.59028"
                           zFract="0.34934135"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51513"
                           xFract="0.28480722"
                           y3="3.55449"
                           yFract="0.79250722"
                           z3="7.73357"
                           zFract="0.34855532"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83374"
                           xFract="0.79283701"
                           y3="1.27555"
                           yFract="0.28439596"
                           z3="7.74164"
                           zFract="0.34893703"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10323"
                           xFract="0.7869636"
                           y3="3.53827"
                           yFract="0.78889082"
                           z3="7.77429"
                           zFract="0.34303434"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41392"
                           xFract="0.43965695"
                           y3="1.98405"
                           yFract="0.44236275"
                           z3="9.56849"
                           zFract="0.43798589"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.08183"
                           xFract="0.82723348"
                           y3="3.13843"
                           yFract="0.6997427"
                           z3="11.61619"
                           zFract="0.52490788"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.13174"
                           xFract="0.75519182"
                           y3="3.87397"
                           yFract="0.86373832"
                           z3="11.62859"
                           zFract="0.52412009"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06328"
                           xFract="0.13790715"
                           y3="0.60917"
                           yFract="0.13582022"
                           z3="5.42703"
                           zFract="0.25179675"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3613"
                           xFract="0.13981398"
                           y3="2.8515"
                           yFract="0.63576894"
                           z3="5.50527"
                           zFract="0.24799535"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64563"
                           xFract="0.63596765"
                           y3="0.61982"
                           yFract="0.13819474"
                           z3="5.51107"
                           zFract="0.24829002"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92572"
                           xFract="0.63638833"
                           y3="2.84432"
                           yFract="0.63416809"
                           z3="5.66203"
                           zFract="0.24799884"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20929"
                           xFract="0.28378861"
                           y3="1.29055"
                           yFract="0.28774035"
                           z3="7.5885"
                           zFract="0.34926437"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51285"
                           xFract="0.28453636"
                           y3="3.55296"
                           yFract="0.7921661"
                           z3="7.73307"
                           zFract="0.34854088"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83095"
                           xFract="0.79224875"
                           y3="1.27599"
                           yFract="0.28449406"
                           z3="7.73958"
                           zFract="0.34884722"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10142"
                           xFract="0.78668365"
                           y3="3.53764"
                           yFract="0.78875036"
                           z3="7.77241"
                           zFract="0.34295198"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41388"
                           xFract="0.43986801"
                           y3="1.98208"
                           yFract="0.44192352"
                           z3="9.5681"
                           zFract="0.43797091"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.07798"
                           xFract="0.82652026"
                           y3="3.13815"
                           yFract="0.69968028"
                           z3="11.62064"
                           zFract="0.52512928"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.12716"
                           xFract="0.75459958"
                           y3="3.87133"
                           yFract="0.8631497"
                           z3="11.63382"
                           zFract="0.52438431"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06027"
                           xFract="0.13747516"
                           y3="0.60782"
                           yFract="0.13551923"
                           z3="5.42445"
                           zFract="0.25168605"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3564"
                           xFract="0.13901993"
                           y3="2.85012"
                           yFract="0.63546126"
                           z3="5.5055"
                           zFract="0.24802263"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64394"
                           xFract="0.63587193"
                           y3="0.61774"
                           yFract="0.13773099"
                           z3="5.50915"
                           zFract="0.24820784"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92523"
                           xFract="0.63639355"
                           y3="2.84342"
                           yFract="0.63396743"
                           z3="5.66188"
                           zFract="0.24799469"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20581"
                           xFract="0.28314804"
                           y3="1.29026"
                           yFract="0.28767569"
                           z3="7.58581"
                           zFract="0.34914807"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50942"
                           xFract="0.2841309"
                           y3="3.55064"
                           yFract="0.79164883"
                           z3="7.7323"
                           zFract="0.34851834"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82672"
                           xFract="0.79135656"
                           y3="1.27666"
                           yFract="0.28464344"
                           z3="7.73646"
                           zFract="0.3487112"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09867"
                           xFract="0.7862575"
                           y3="3.53669"
                           yFract="0.78853855"
                           z3="7.76958"
                           zFract="0.34282807"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41382"
                           xFract="0.44018848"
                           y3="1.97909"
                           yFract="0.44125687"
                           z3="9.56751"
                           zFract="0.43794826"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.07215"
                           xFract="0.82544091"
                           y3="3.13772"
                           yFract="0.6995844"
                           z3="11.62735"
                           zFract="0.52546319"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.12023"
                           xFract="0.75370406"
                           y3="3.86733"
                           yFract="0.86225787"
                           z3="11.64174"
                           zFract="0.52478441"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06121"
                           xFract="0.13761025"
                           y3="0.60824"
                           yFract="0.13561287"
                           z3="5.42525"
                           zFract="0.25172035"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35793"
                           xFract="0.13926797"
                           y3="2.85055"
                           yFract="0.63555713"
                           z3="5.50543"
                           zFract="0.2480142"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64446"
                           xFract="0.63590027"
                           y3="0.61839"
                           yFract="0.13787591"
                           z3="5.50975"
                           zFract="0.24823354"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92538"
                           xFract="0.63639034"
                           y3="2.84371"
                           yFract="0.63403209"
                           z3="5.66193"
                           zFract="0.24799613"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2069"
                           xFract="0.28334877"
                           y3="1.29035"
                           yFract="0.28769576"
                           z3="7.58665"
                           zFract="0.34918438"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51049"
                           xFract="0.2842578"
                           y3="3.55136"
                           yFract="0.79180936"
                           z3="7.73254"
                           zFract="0.34852537"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82804"
                           xFract="0.79163508"
                           y3="1.27645"
                           yFract="0.28459662"
                           z3="7.73743"
                           zFract="0.34875348"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09953"
                           xFract="0.78639044"
                           y3="3.53699"
                           yFract="0.78860543"
                           z3="7.77046"
                           zFract="0.34286658"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41384"
                           xFract="0.44008906"
                           y3="1.98002"
                           yFract="0.44146422"
                           z3="9.56769"
                           zFract="0.43795514"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.07397"
                           xFract="0.82577722"
                           y3="3.13786"
                           yFract="0.69961562"
                           z3="11.62526"
                           zFract="0.52535916"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1224"
                           xFract="0.75398476"
                           y3="3.86858"
                           yFract="0.86253657"
                           z3="11.63927"
                           zFract="0.5246596"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.0601"
                           xFract="0.13743452"
                           y3="0.60789"
                           yFract="0.13553484"
                           z3="5.42453"
                           zFract="0.25169019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35621"
                           xFract="0.13898098"
                           y3="2.85014"
                           yFract="0.63546572"
                           z3="5.50562"
                           zFract="0.24802881"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64403"
                           xFract="0.63588267"
                           y3="0.6178"
                           yFract="0.13774436"
                           z3="5.50905"
                           zFract="0.24820276"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92537"
                           xFract="0.63640729"
                           y3="2.84354"
                           yFract="0.63399419"
                           z3="5.66198"
                           zFract="0.2479988"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20564"
                           xFract="0.28315959"
                           y3="1.28986"
                           yFract="0.28758651"
                           z3="7.58545"
                           zFract="0.34913225"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50941"
                           xFract="0.28411675"
                           y3="3.55075"
                           yFract="0.79167336"
                           z3="7.73232"
                           zFract="0.34851913"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82661"
                           xFract="0.79133196"
                           y3="1.27669"
                           yFract="0.28465013"
                           z3="7.73631"
                           zFract="0.34870439"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09871"
                           xFract="0.78626856"
                           y3="3.53666"
                           yFract="0.78853186"
                           z3="7.7693"
                           zFract="0.3428148"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41396"
                           xFract="0.44021999"
                           y3="1.97905"
                           yFract="0.44124795"
                           z3="9.56752"
                           zFract="0.43794839"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.07188"
                           xFract="0.82550977"
                           y3="3.13663"
                           yFract="0.69934138"
                           z3="11.62753"
                           zFract="0.52547428"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.12007"
                           xFract="0.75356762"
                           y3="3.86828"
                           yFract="0.86246968"
                           z3="11.64197"
                           zFract="0.52479413"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05677"
                           xFract="0.13690624"
                           y3="0.60685"
                           yFract="0.13530296"
                           z3="5.42237"
                           zFract="0.2515997"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35107"
                           xFract="0.1381261"
                           y3="2.84889"
                           yFract="0.63518702"
                           z3="5.50621"
                           zFract="0.24807355"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64271"
                           xFract="0.63582294"
                           y3="0.61604"
                           yFract="0.13735195"
                           z3="5.50697"
                           zFract="0.24811144"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92532"
                           xFract="0.63645316"
                           y3="2.84304"
                           yFract="0.63388271"
                           z3="5.66215"
                           zFract="0.24800779"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20188"
                           xFract="0.28259594"
                           y3="1.28839"
                           yFract="0.28725876"
                           z3="7.58183"
                           zFract="0.34897487"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50615"
                           xFract="0.28368752"
                           y3="3.54894"
                           yFract="0.7912698"
                           z3="7.73166"
                           zFract="0.34850044"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82233"
                           xFract="0.79042677"
                           y3="1.27739"
                           yFract="0.2848062"
                           z3="7.73295"
                           zFract="0.34855715"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09624"
                           xFract="0.78589988"
                           y3="3.53568"
                           yFract="0.78831336"
                           z3="7.76583"
                           zFract="0.34265995"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41434"
                           xFract="0.44061887"
                           y3="1.97612"
                           yFract="0.44059468"
                           z3="9.5670"
                           zFract="0.43792767"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06562"
                           xFract="0.82470713"
                           y3="3.13296"
                           yFract="0.69852312"
                           z3="11.63433"
                           zFract="0.52581909"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.11309"
                           xFract="0.75231814"
                           y3="3.86738"
                           yFract="0.86226901"
                           z3="11.65008"
                           zFract="0.52519815"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05601"
                           xFract="0.13678597"
                           y3="0.60661"
                           yFract="0.13524945"
                           z3="5.42187"
                           zFract="0.25157871"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3499"
                           xFract="0.137931"
                           y3="2.84861"
                           yFract="0.63512459"
                           z3="5.50634"
                           zFract="0.24808352"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64241"
                           xFract="0.63580937"
                           y3="0.61564"
                           yFract="0.13726277"
                           z3="5.5065"
                           zFract="0.24809082"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92531"
                           xFract="0.63646344"
                           y3="2.84293"
                           yFract="0.63385818"
                           z3="5.66218"
                           zFract="0.24800942"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20103"
                           xFract="0.28246826"
                           y3="1.28806"
                           yFract="0.28718518"
                           z3="7.58101"
                           zFract="0.34893922"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50541"
                           xFract="0.28358999"
                           y3="3.54853"
                           yFract="0.79117839"
                           z3="7.73151"
                           zFract="0.34849619"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82136"
                           xFract="0.79022147"
                           y3="1.27755"
                           yFract="0.28484188"
                           z3="7.73219"
                           zFract="0.34852385"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09568"
                           xFract="0.78581605"
                           y3="3.53546"
                           yFract="0.78826431"
                           z3="7.76504"
                           zFract="0.34262469"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41443"
                           xFract="0.44070957"
                           y3="1.97546"
                           yFract="0.44044752"
                           z3="9.56688"
                           zFract="0.43792286"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0642"
                           xFract="0.82452478"
                           y3="3.13213"
                           yFract="0.69833806"
                           z3="11.63588"
                           zFract="0.52589765"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1115"
                           xFract="0.75203296"
                           y3="3.86718"
                           yFract="0.86222442"
                           z3="11.65192"
                           zFract="0.52528983"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05553"
                           xFract="0.13670872"
                           y3="0.60647"
                           yFract="0.13521823"
                           z3="5.42191"
                           zFract="0.25158222"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34975"
                           xFract="0.13792199"
                           y3="2.84843"
                           yFract="0.63508446"
                           z3="5.50636"
                           zFract="0.24808519"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64232"
                           xFract="0.63576309"
                           y3="0.6159"
                           yFract="0.13732074"
                           z3="5.50619"
                           zFract="0.24807602"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92503"
                           xFract="0.63639154"
                           y3="2.84309"
                           yFract="0.63389385"
                           z3="5.6621"
                           zFract="0.24800619"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2005"
                           xFract="0.2824602"
                           y3="1.28721"
                           yFract="0.28699567"
                           z3="7.58025"
                           zFract="0.34890633"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50508"
                           xFract="0.28350509"
                           y3="3.54872"
                           yFract="0.79122075"
                           z3="7.73149"
                           zFract="0.34849588"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82095"
                           xFract="0.79015553"
                           y3="1.27743"
                           yFract="0.28481512"
                           z3="7.73181"
                           zFract="0.34850732"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0955"
                           xFract="0.78578014"
                           y3="3.53547"
                           yFract="0.78826653"
                           z3="7.76471"
                           zFract="0.34260963"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41459"
                           xFract="0.44077715"
                           y3="1.97513"
                           yFract="0.44037395"
                           z3="9.56664"
                           zFract="0.43791163"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06331"
                           xFract="0.82438159"
                           y3="3.13187"
                           yFract="0.69828009"
                           z3="11.63681"
                           zFract="0.5259445"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.11047"
                           xFract="0.75187825"
                           y3="3.86678"
                           yFract="0.86213524"
                           z3="11.65299"
                           zFract="0.52534392"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.0541"
                           xFract="0.1364789"
                           y3="0.60605"
                           yFract="0.13512459"
                           z3="5.42203"
                           zFract="0.25159271"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3493"
                           xFract="0.13789497"
                           y3="2.84789"
                           yFract="0.63496406"
                           z3="5.50642"
                           zFract="0.24809022"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64203"
                           xFract="0.63561929"
                           y3="0.61669"
                           yFract="0.13749688"
                           z3="5.50527"
                           zFract="0.24803216"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92418"
                           xFract="0.63617612"
                           y3="2.84355"
                           yFract="0.63399641"
                           z3="5.66184"
                           zFract="0.24799561"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19893"
                           xFract="0.28244099"
                           y3="1.28465"
                           yFract="0.28642489"
                           z3="7.57797"
                           zFract="0.34880764"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50407"
                           xFract="0.28324541"
                           y3="3.5493"
                           yFract="0.79135006"
                           z3="7.73143"
                           zFract="0.348495"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81973"
                           xFract="0.78995854"
                           y3="1.27708"
                           yFract="0.28473709"
                           z3="7.73068"
                           zFract="0.34845814"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09497"
                           xFract="0.78567435"
                           y3="3.5355"
                           yFract="0.78827322"
                           z3="7.76374"
                           zFract="0.34256538"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41507"
                           xFract="0.4409799"
                           y3="1.97414"
                           yFract="0.44015322"
                           z3="9.5659"
                           zFract="0.43787701"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.06066"
                           xFract="0.82395479"
                           y3="3.1311"
                           yFract="0.69810841"
                           z3="11.6396"
                           zFract="0.52608498"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.10738"
                           xFract="0.75141414"
                           y3="3.86558"
                           yFract="0.86186769"
                           z3="11.65619"
                           zFract="0.52550572"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05122"
                           xFract="0.13601652"
                           y3="0.6052"
                           yFract="0.13493507"
                           z3="5.42227"
                           zFract="0.25161375"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34841"
                           xFract="0.13784174"
                           y3="2.84682"
                           yFract="0.63472549"
                           z3="5.50654"
                           zFract="0.24810024"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64146"
                           xFract="0.63533361"
                           y3="0.61827"
                           yFract="0.13784915"
                           z3="5.50343"
                           zFract="0.24794441"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92247"
                           xFract="0.63574113"
                           y3="2.84449"
                           yFract="0.634206"
                           z3="5.66134"
                           zFract="0.2479754"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19577"
                           xFract="0.28239871"
                           y3="1.27953"
                           yFract="0.28528334"
                           z3="7.5734"
                           zFract="0.34860983"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50206"
                           xFract="0.28272688"
                           y3="3.55047"
                           yFract="0.79161093"
                           z3="7.7313"
                           zFract="0.34849272"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81729"
                           xFract="0.78956568"
                           y3="1.27637"
                           yFract="0.28457878"
                           z3="7.72843"
                           zFract="0.34836028"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09392"
                           xFract="0.78546358"
                           y3="3.53557"
                           yFract="0.78828883"
                           z3="7.7618"
                           zFract="0.34247682"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41604"
                           xFract="0.44138623"
                           y3="1.97217"
                           yFract="0.43971399"
                           z3="9.56442"
                           zFract="0.43780772"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05534"
                           xFract="0.82309732"
                           y3="3.12956"
                           yFract="0.69776505"
                           z3="11.64517"
                           zFract="0.52636553"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.1012"
                           xFract="0.75048481"
                           y3="3.86319"
                           yFract="0.86133481"
                           z3="11.6626"
                           zFract="0.52582977"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05059"
                           xFract="0.13590583"
                           y3="0.6051"
                           yFract="0.13491278"
                           z3="5.42205"
                           zFract="0.25160536"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34909"
                           xFract="0.13798875"
                           y3="2.84668"
                           yFract="0.63469428"
                           z3="5.5062"
                           zFract="0.24808248"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64123"
                           xFract="0.63517364"
                           y3="0.61931"
                           yFract="0.13808103"
                           z3="5.50287"
                           zFract="0.24791694"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92151"
                           xFract="0.63546224"
                           y3="2.84533"
                           yFract="0.63439328"
                           z3="5.66093"
                           zFract="0.24795744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19566"
                           xFract="0.28254626"
                           y3="1.27801"
                           yFract="0.28494444"
                           z3="7.57249"
                           zFract="0.34856978"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50139"
                           xFract="0.28261068"
                           y3="3.55035"
                           yFract="0.79158417"
                           z3="7.73177"
                           zFract="0.34851701"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81666"
                           xFract="0.78947386"
                           y3="1.2761"
                           yFract="0.28451859"
                           z3="7.72836"
                           zFract="0.34835925"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09395"
                           xFract="0.78548826"
                           y3="3.5354"
                           yFract="0.78825093"
                           z3="7.76177"
                           zFract="0.3424756"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41633"
                           xFract="0.44148783"
                           y3="1.97176"
                           yFract="0.43962257"
                           z3="9.56285"
                           zFract="0.43773354"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05334"
                           xFract="0.82292834"
                           y3="3.1276"
                           yFract="0.69732805"
                           z3="11.64699"
                           zFract="0.52646039"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.09906"
                           xFract="0.75001222"
                           y3="3.86372"
                           yFract="0.86145298"
                           z3="11.66469"
                           zFract="0.52593361"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 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 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05057"
                           xFract="0.13590196"
                           y3="0.6051"
                           yFract="0.13491278"
                           z3="5.42204"
                           zFract="0.25160495"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34911"
                           xFract="0.13799262"
                           y3="2.84668"
                           yFract="0.63469428"
                           z3="5.50619"
                           zFract="0.24808195"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64122"
                           xFract="0.63516838"
                           y3="0.61934"
                           yFract="0.13808772"
                           z3="5.50285"
                           zFract="0.24791597"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92148"
                           xFract="0.63545422"
                           y3="2.84535"
                           yFract="0.63439774"
                           z3="5.66091"
                           zFract="0.24795655"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19566"
                           xFract="0.28255181"
                           y3="1.27796"
                           yFract="0.28493329"
                           z3="7.57246"
                           zFract="0.34856845"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50137"
                           xFract="0.28260681"
                           y3="3.55035"
                           yFract="0.79158417"
                           z3="7.73178"
                           zFract="0.34851754"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81664"
                           xFract="0.78947111"
                           y3="1.27609"
                           yFract="0.28451636"
                           z3="7.72836"
                           zFract="0.34835932"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09395"
                           xFract="0.78548937"
                           y3="3.53539"
                           yFract="0.7882487"
                           z3="7.76177"
                           zFract="0.34247562"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41634"
                           xFract="0.44149087"
                           y3="1.97175"
                           yFract="0.43962034"
                           z3="9.5628"
                           zFract="0.43773117"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05328"
                           xFract="0.8229234"
                           y3="3.12754"
                           yFract="0.69731468"
                           z3="11.64704"
                           zFract="0.52646302"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.09899"
                           xFract="0.74999646"
                           y3="3.86374"
                           yFract="0.86145744"
                           z3="11.66476"
                           zFract="0.52593708"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05027"
                           xFract="0.13583841"
                           y3="0.60515"
                           yFract="0.13492393"
                           z3="5.42179"
                           zFract="0.25159394"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34979"
                           xFract="0.13812075"
                           y3="2.84671"
                           yFract="0.63470097"
                           z3="5.50585"
                           zFract="0.24806391"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64106"
                           xFract="0.63505193"
                           y3="0.62011"
                           yFract="0.1382594"
                           z3="5.50253"
                           zFract="0.24790006"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92081"
                           xFract="0.63524139"
                           y3="2.8461"
                           yFract="0.63456496"
                           z3="5.66061"
                           zFract="0.24794309"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19588"
                           xFract="0.28268986"
                           y3="1.2771"
                           yFract="0.28474155"
                           z3="7.57208"
                           zFract="0.34855133"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50094"
                           xFract="0.28255478"
                           y3="3.55007"
                           yFract="0.79152174"
                           z3="7.73223"
                           zFract="0.34854046"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81634"
                           xFract="0.78943532"
                           y3="1.27589"
                           yFract="0.28447176"
                           z3="7.72852"
                           zFract="0.34836807"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09412"
                           xFract="0.78554778"
                           y3="3.53516"
                           yFract="0.78819742"
                           z3="7.76189"
                           zFract="0.34248117"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41648"
                           xFract="0.44153793"
                           y3="1.97157"
                           yFract="0.43958021"
                           z3="9.56146"
                           zFract="0.43766789"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05194"
                           xFract="0.82270321"
                           y3="3.12719"
                           yFract="0.69723664"
                           z3="11.6483"
                           zFract="0.52652688"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.0974"
                           xFract="0.74976459"
                           y3="3.86306"
                           yFract="0.86130583"
                           z3="11.66613"
                           zFract="0.52600739"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.04947"
                           xFract="0.13566598"
                           y3="0.60531"
                           yFract="0.1349596"
                           z3="5.42113"
                           zFract="0.25156487"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35159"
                           xFract="0.13845986"
                           y3="2.84679"
                           yFract="0.6347188"
                           z3="5.50495"
                           zFract="0.24801614"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64063"
                           xFract="0.63474445"
                           y3="0.62213"
                           yFract="0.13870978"
                           z3="5.50168"
                           zFract="0.24785785"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91903"
                           xFract="0.63467958"
                           y3="2.84806"
                           yFract="0.63500196"
                           z3="5.65982"
                           zFract="0.2479077"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19648"
                           xFract="0.28305797"
                           y3="1.27483"
                           yFract="0.28423543"
                           z3="7.57107"
                           zFract="0.34850577"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49978"
                           xFract="0.28241492"
                           y3="3.54931"
                           yFract="0.79135229"
                           z3="7.73343"
                           zFract="0.34860166"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81555"
                           xFract="0.78934034"
                           y3="1.27537"
                           yFract="0.28435583"
                           z3="7.72894"
                           zFract="0.34839102"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09455"
                           xFract="0.78570199"
                           y3="3.53452"
                           yFract="0.78805472"
                           z3="7.76221"
                           zFract="0.34249609"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41686"
                           xFract="0.44166581"
                           y3="1.97108"
                           yFract="0.43947096"
                           z3="9.55789"
                           zFract="0.43749929"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04837"
                           xFract="0.82211521"
                           y3="3.12627"
                           yFract="0.69703152"
                           z3="11.65161"
                           zFract="0.52669478"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.09318"
                           xFract="0.74914755"
                           y3="3.86127"
                           yFract="0.86090673"
                           z3="11.66977"
                           zFract="0.52619418"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.04946"
                           xFract="0.13561184"
                           y3="0.60578"
                           yFract="0.13506439"
                           z3="5.42115"
                           zFract="0.25156505"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35148"
                           xFract="0.13839972"
                           y3="2.84714"
                           yFract="0.63479684"
                           z3="5.50491"
                           zFract="0.24801399"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6407"
                           xFract="0.63476909"
                           y3="0.62203"
                           yFract="0.13868748"
                           z3="5.50181"
                           zFract="0.24786395"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9193"
                           xFract="0.63468958"
                           y3="2.84844"
                           yFract="0.63508669"
                           z3="5.65997"
                           zFract="0.24791336"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19661"
                           xFract="0.28307754"
                           y3="1.27488"
                           yFract="0.28424658"
                           z3="7.57104"
                           zFract="0.3485039"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49976"
                           xFract="0.28242327"
                           y3="3.5492"
                           yFract="0.79132777"
                           z3="7.73345"
                           zFract="0.34860285"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81604"
                           xFract="0.78945174"
                           y3="1.27522"
                           yFract="0.28432238"
                           z3="7.7289"
                           zFract="0.34838797"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0948"
                           xFract="0.78579586"
                           y3="3.53411"
                           yFract="0.78796331"
                           z3="7.76201"
                           zFract="0.34248662"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41661"
                           xFract="0.44162415"
                           y3="1.97102"
                           yFract="0.43945758"
                           z3="9.55771"
                           zFract="0.43749162"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04772"
                           xFract="0.82198621"
                           y3="3.1263"
                           yFract="0.69703821"
                           z3="11.65216"
                           zFract="0.52672254"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.09238"
                           xFract="0.74905619"
                           y3="3.8607"
                           yFract="0.86077964"
                           z3="11.67033"
                           zFract="0.52622385"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.04944"
                           xFract="0.13545138"
                           y3="0.60719"
                           yFract="0.13537876"
                           z3="5.4212"
                           zFract="0.25156511"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35116"
                           xFract="0.13821791"
                           y3="2.84822"
                           yFract="0.63503764"
                           z3="5.50478"
                           zFract="0.24800698"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64089"
                           xFract="0.63484025"
                           y3="0.62172"
                           yFract="0.13861836"
                           z3="5.50219"
                           zFract="0.24788183"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92012"
                           xFract="0.63472372"
                           y3="2.84956"
                           yFract="0.6353364"
                           z3="5.66042"
                           zFract="0.24793034"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19702"
                           xFract="0.28313682"
                           y3="1.27506"
                           yFract="0.28428671"
                           z3="7.57097"
                           zFract="0.34849912"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49969"
                           xFract="0.28244861"
                           y3="3.54885"
                           yFract="0.79124973"
                           z3="7.7335"
                           zFract="0.34860599"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81748"
                           xFract="0.789779"
                           y3="1.27478"
                           yFract="0.28422428"
                           z3="7.72878"
                           zFract="0.34837889"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09552"
                           xFract="0.78607388"
                           y3="3.53286"
                           yFract="0.78768461"
                           z3="7.76141"
                           zFract="0.34245834"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41585"
                           xFract="0.4414961"
                           y3="1.97085"
                           yFract="0.43941968"
                           z3="9.55716"
                           zFract="0.43746817"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04578"
                           xFract="0.82160227"
                           y3="3.12638"
                           yFract="0.69705604"
                           z3="11.65381"
                           zFract="0.5268058"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.08995"
                           xFract="0.74877631"
                           y3="3.85899"
                           yFract="0.86039838"
                           z3="11.67202"
                           zFract="0.5263134"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.04944"
                           xFract="0.13543139"
                           y3="0.60737"
                           yFract="0.1354189"
                           z3="5.42121"
                           zFract="0.25156528"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35112"
                           xFract="0.13819574"
                           y3="2.84835"
                           yFract="0.63506662"
                           z3="5.50476"
                           zFract="0.24800594"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64092"
                           xFract="0.63485049"
                           y3="0.62168"
                           yFract="0.13860945"
                           z3="5.50225"
                           zFract="0.24788464"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92022"
                           xFract="0.63472861"
                           y3="2.84969"
                           yFract="0.63536539"
                           z3="5.66047"
                           zFract="0.24793219"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19708"
                           xFract="0.28314509"
                           y3="1.27509"
                           yFract="0.2842934"
                           z3="7.57097"
                           zFract="0.34849889"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49971"
                           xFract="0.28245692"
                           y3="3.54881"
                           yFract="0.79124081"
                           z3="7.73349"
                           zFract="0.34860553"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81766"
                           xFract="0.78981935"
                           y3="1.27473"
                           yFract="0.28421313"
                           z3="7.72877"
                           zFract="0.34837798"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09561"
                           xFract="0.78610683"
                           y3="3.53272"
                           yFract="0.7876534"
                           z3="7.76134"
                           zFract="0.34245501"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41575"
                           xFract="0.44147898"
                           y3="1.97083"
                           yFract="0.43941522"
                           z3="9.55712"
                           zFract="0.4374666"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04553"
                           xFract="0.82157282"
                           y3="3.12621"
                           yFract="0.69701814"
                           z3="11.6540"
                           zFract="0.52681576"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.08967"
                           xFract="0.74872551"
                           y3="3.85896"
                           yFract="0.8603917"
                           z3="11.67222"
                           zFract="0.52632369"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.04946"
                           xFract="0.13537639"
                           y3="0.6079"
                           yFract="0.13553706"
                           z3="5.42125"
                           zFract="0.25156623"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35101"
                           xFract="0.13812894"
                           y3="2.84876"
                           yFract="0.63515803"
                           z3="5.50471"
                           zFract="0.24800321"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64101"
                           xFract="0.63488122"
                           y3="0.62156"
                           yFract="0.13858269"
                           z3="5.50242"
                           zFract="0.2478926"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92054"
                           xFract="0.63474716"
                           y3="2.85008"
                           yFract="0.63545234"
                           z3="5.66065"
                           zFract="0.2479391"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19725"
                           xFract="0.28316796"
                           y3="1.27518"
                           yFract="0.28431346"
                           z3="7.57096"
                           zFract="0.34849778"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49974"
                           xFract="0.28247494"
                           y3="3.5487"
                           yFract="0.79121629"
                           z3="7.73346"
                           zFract="0.34860421"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81822"
                           xFract="0.78994538"
                           y3="1.27457"
                           yFract="0.28417746"
                           z3="7.72872"
                           zFract="0.34837428"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09588"
                           xFract="0.7862079"
                           y3="3.53228"
                           yFract="0.78755529"
                           z3="7.76113"
                           zFract="0.34244507"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41544"
                           xFract="0.44142572"
                           y3="1.97077"
                           yFract="0.43940184"
                           z3="9.5570"
                           zFract="0.43746194"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04479"
                           xFract="0.82148306"
                           y3="3.12573"
                           yFract="0.69691112"
                           z3="11.65457"
                           zFract="0.52684557"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.08882"
                           xFract="0.74857451"
                           y3="3.85884"
                           yFract="0.86036494"
                           z3="11.67283"
                           zFract="0.5263551"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.0495"
                           xFract="0.13526751"
                           y3="0.60895"
                           yFract="0.13577117"
                           z3="5.42133"
                           zFract="0.25156813"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35079"
                           xFract="0.13799755"
                           y3="2.84956"
                           yFract="0.6353364"
                           z3="5.5046"
                           zFract="0.24799732"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64118"
                           xFract="0.63493963"
                           y3="0.62133"
                           yFract="0.13853141"
                           z3="5.50275"
                           zFract="0.24790805"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92117"
                           xFract="0.63478233"
                           y3="2.85086"
                           yFract="0.63562625"
                           z3="5.66099"
                           zFract="0.24795201"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1976"
                           xFract="0.28321674"
                           y3="1.27535"
                           yFract="0.28435137"
                           z3="7.57095"
                           zFract="0.34849602"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49982"
                           xFract="0.28251484"
                           y3="3.54848"
                           yFract="0.79116724"
                           z3="7.73341"
                           zFract="0.34860199"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81932"
                           xFract="0.79019247"
                           y3="1.27426"
                           yFract="0.28410834"
                           z3="7.72863"
                           zFract="0.34836738"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09641"
                           xFract="0.78640921"
                           y3="3.53139"
                           yFract="0.78735686"
                           z3="7.76072"
                           zFract="0.34242569"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41483"
                           xFract="0.44132222"
                           y3="1.97064"
                           yFract="0.43937286"
                           z3="9.55675"
                           zFract="0.43745213"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04331"
                           xFract="0.82130467"
                           y3="3.12476"
                           yFract="0.69669485"
                           z3="11.65572"
                           zFract="0.52690569"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.08711"
                           xFract="0.74826946"
                           y3="3.85861"
                           yFract="0.86031366"
                           z3="11.67406"
                           zFract="0.52641841"/>
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                  <bondArray>
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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"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.04957"
                           xFract="0.1350467"
                           y3="0.61106"
                           yFract="0.13624162"
                           z3="5.42147"
                           zFract="0.25157101"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35035"
                           xFract="0.13773257"
                           y3="2.85118"
                           yFract="0.6356976"
                           z3="5.50439"
                           zFract="0.24798599"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64154"
                           xFract="0.63506032"
                           y3="0.62087"
                           yFract="0.13842885"
                           z3="5.50341"
                           zFract="0.2479389"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92242"
                           xFract="0.63485185"
                           y3="2.85241"
                           yFract="0.63597184"
                           z3="5.66168"
                           zFract="0.24797835"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1983"
                           xFract="0.28331209"
                           y3="1.27571"
                           yFract="0.28443163"
                           z3="7.57093"
                           zFract="0.34849245"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49997"
                           xFract="0.2825927"
                           y3="3.54804"
                           yFract="0.79106914"
                           z3="7.73331"
                           zFract="0.34859758"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82153"
                           xFract="0.79068859"
                           y3="1.27364"
                           yFract="0.28397011"
                           z3="7.72845"
                           zFract="0.34835355"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09748"
                           xFract="0.78681154"
                           y3="3.52963"
                           yFract="0.78696445"
                           z3="7.75989"
                           zFract="0.34238641"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41361"
                           xFract="0.44111413"
                           y3="1.97039"
                           yFract="0.43931712"
                           z3="9.55627"
                           zFract="0.43743344"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04034"
                           xFract="0.82094705"
                           y3="3.12281"
                           yFract="0.69626008"
                           z3="11.65802"
                           zFract="0.52702596"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.08369"
                           xFract="0.74765937"
                           y3="3.85815"
                           yFract="0.8602111"
                           z3="11.6765"
                           zFract="0.5265441"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.04955"
                           xFract="0.13512169"
                           y3="0.61035"
                           yFract="0.13608332"
                           z3="5.42142"
                           zFract="0.25156989"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3505"
                           xFract="0.13782154"
                           y3="2.85064"
                           yFract="0.6355772"
                           z3="5.50446"
                           zFract="0.24798976"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64142"
                           xFract="0.63502046"
                           y3="0.62102"
                           yFract="0.13846229"
                           z3="5.50319"
                           zFract="0.24792862"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9220"
                           xFract="0.6348284"
                           y3="2.85189"
                           yFract="0.6358559"
                           z3="5.66145"
                           zFract="0.24796959"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19807"
                           xFract="0.28328095"
                           y3="1.27559"
                           yFract="0.28440488"
                           z3="7.57093"
                           zFract="0.34849332"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49992"
                           xFract="0.28256638"
                           y3="3.54819"
                           yFract="0.79110258"
                           z3="7.73335"
                           zFract="0.34859936"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82079"
                           xFract="0.7905222"
                           y3="1.27385"
                           yFract="0.28401693"
                           z3="7.72851"
                           zFract="0.34835816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09712"
                           xFract="0.78667641"
                           y3="3.53022"
                           yFract="0.787096"
                           z3="7.76017"
                           zFract="0.34239967"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41402"
                           xFract="0.4411834"
                           y3="1.97048"
                           yFract="0.43933719"
                           z3="9.55643"
                           zFract="0.43743965"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04134"
                           xFract="0.82106819"
                           y3="3.12346"
                           yFract="0.696405"
                           z3="11.65725"
                           zFract="0.52698568"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.08484"
                           xFract="0.74786393"
                           y3="3.85831"
                           yFract="0.86024677"
                           z3="11.67568"
                           zFract="0.52650185"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.04963"
                           xFract="0.13512494"
                           y3="0.61046"
                           yFract="0.13610784"
                           z3="5.42144"
                           zFract="0.25157042"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35065"
                           xFract="0.13784165"
                           y3="2.85072"
                           yFract="0.63559503"
                           z3="5.50441"
                           zFract="0.24798683"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64146"
                           xFract="0.63501486"
                           y3="0.62114"
                           yFract="0.13848905"
                           z3="5.50325"
                           zFract="0.24793113"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92196"
                           xFract="0.63481512"
                           y3="2.85194"
                           yFract="0.63586704"
                           z3="5.66143"
                           zFract="0.24796868"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19824"
                           xFract="0.28331715"
                           y3="1.27556"
                           yFract="0.28439819"
                           z3="7.57095"
                           zFract="0.34849382"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5001"
                           xFract="0.28260229"
                           y3="3.54818"
                           yFract="0.79110035"
                           z3="7.73326"
                           zFract="0.34859461"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82087"
                           xFract="0.79054211"
                           y3="1.27381"
                           yFract="0.28400801"
                           z3="7.72854"
                           zFract="0.34835941"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09716"
                           xFract="0.78668415"
                           y3="3.53022"
                           yFract="0.787096"
                           z3="7.76023"
                           zFract="0.34240238"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41391"
                           xFract="0.44116435"
                           y3="1.97046"
                           yFract="0.43933273"
                           z3="9.55649"
                           zFract="0.43744283"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04105"
                           xFract="0.82102878"
                           y3="3.12331"
                           yFract="0.69637156"
                           z3="11.65746"
                           zFract="0.52699667"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.0845"
                           xFract="0.74780819"
                           y3="3.85822"
                           yFract="0.86022671"
                           z3="11.67589"
                           zFract="0.52651288"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.04989"
                           xFract="0.13513744"
                           y3="0.6108"
                           yFract="0.13618365"
                           z3="5.42147"
                           zFract="0.25157052"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35112"
                           xFract="0.13790697"
                           y3="2.85095"
                           yFract="0.63564631"
                           z3="5.50424"
                           zFract="0.24797708"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64159"
                           xFract="0.63500001"
                           y3="0.6215"
                           yFract="0.13856931"
                           z3="5.50341"
                           zFract="0.2479377"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92182"
                           xFract="0.6347725"
                           y3="2.85208"
                           yFract="0.63589826"
                           z3="5.66137"
                           zFract="0.24796602"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19877"
                           xFract="0.28343183"
                           y3="1.27545"
                           yFract="0.28437366"
                           z3="7.57101"
                           zFract="0.3484953"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50063"
                           xFract="0.28270808"
                           y3="3.54815"
                           yFract="0.79109366"
                           z3="7.73299"
                           zFract="0.3485804"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82111"
                           xFract="0.79060073"
                           y3="1.2737"
                           yFract="0.28398348"
                           z3="7.72861"
                           zFract="0.34836221"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09728"
                           xFract="0.78670734"
                           y3="3.53022"
                           yFract="0.787096"
                           z3="7.76044"
                           zFract="0.34241194"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41359"
                           xFract="0.44110582"
                           y3="1.97043"
                           yFract="0.43932604"
                           z3="9.55664"
                           zFract="0.43745087"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04021"
                           xFract="0.8209197"
                           y3="3.12283"
                           yFract="0.69626454"
                           z3="11.65807"
                           zFract="0.52702866"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.0835"
                           xFract="0.74764263"
                           y3="3.85797"
                           yFract="0.86017097"
                           z3="11.67652"
                           zFract="0.52654589"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.0504"
                           xFract="0.13516274"
                           y3="0.61146"
                           yFract="0.1363308"
                           z3="5.42155"
                           zFract="0.25157171"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35206"
                           xFract="0.13803539"
                           y3="2.85143"
                           yFract="0.63575334"
                           z3="5.5039"
                           zFract="0.24795753"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64185"
                           xFract="0.63497143"
                           y3="0.62221"
                           yFract="0.13872761"
                           z3="5.50375"
                           zFract="0.2479518"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92155"
                           xFract="0.63468809"
                           y3="2.85237"
                           yFract="0.63596292"
                           z3="5.66125"
                           zFract="0.24796065"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19982"
                           xFract="0.28365926"
                           y3="1.27523"
                           yFract="0.28432461"
                           z3="7.57112"
                           zFract="0.34849783"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50171"
                           xFract="0.28292465"
                           y3="3.54808"
                           yFract="0.79107805"
                           z3="7.73246"
                           zFract="0.34855241"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8216"
                           xFract="0.79071878"
                           y3="1.27349"
                           yFract="0.28393666"
                           z3="7.72877"
                           zFract="0.34836869"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09752"
                           xFract="0.78675485"
                           y3="3.53021"
                           yFract="0.78709377"
                           z3="7.76085"
                           zFract="0.34243059"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41295"
                           xFract="0.44099097"
                           y3="1.97035"
                           yFract="0.4393082"
                           z3="9.55696"
                           zFract="0.43746794"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03851"
                           xFract="0.82069655"
                           y3="3.12188"
                           yFract="0.69605273"
                           z3="11.6593"
                           zFract="0.52709314"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.0815"
                           xFract="0.7473115"
                           y3="3.85747"
                           yFract="0.86005949"
                           z3="11.67777"
                           zFract="0.52661143"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05143"
                           xFract="0.13521305"
                           y3="0.6128"
                           yFract="0.13662957"
                           z3="5.4217"
                           zFract="0.25157358"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35395"
                           xFract="0.13829528"
                           y3="2.85238"
                           yFract="0.63596515"
                           z3="5.50323"
                           zFract="0.2479189"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64237"
                           xFract="0.63491314"
                           y3="0.62364"
                           yFract="0.13904645"
                           z3="5.50442"
                           zFract="0.2479795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92101"
                           xFract="0.63451928"
                           y3="2.85295"
                           yFract="0.63609223"
                           z3="5.6610"
                           zFract="0.24794946"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20191"
                           xFract="0.28411218"
                           y3="1.27479"
                           yFract="0.28422651"
                           z3="7.57133"
                           zFract="0.34850243"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50385"
                           xFract="0.28335393"
                           y3="3.54794"
                           yFract="0.79104684"
                           z3="7.7314"
                           zFract="0.34849649"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82257"
                           xFract="0.79095518"
                           y3="1.27305"
                           yFract="0.28383856"
                           z3="7.72908"
                           zFract="0.34838124"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09799"
                           xFract="0.78684683"
                           y3="3.5302"
                           yFract="0.78709154"
                           z3="7.76168"
                           zFract="0.34246839"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41168"
                           xFract="0.4407621"
                           y3="1.9702"
                           yFract="0.43927476"
                           z3="9.5576"
                           zFract="0.43750203"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03511"
                           xFract="0.82025024"
                           y3="3.11998"
                           yFract="0.6956291"
                           z3="11.66176"
                           zFract="0.52722211"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.07748"
                           xFract="0.74664649"
                           y3="3.85646"
                           yFract="0.8598343"
                           z3="11.68027"
                           zFract="0.52674259"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05348"
                           xFract="0.13531394"
                           y3="0.61546"
                           yFract="0.13722264"
                           z3="5.42199"
                           zFract="0.25157689"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35771"
                           xFract="0.13881229"
                           y3="2.85427"
                           yFract="0.63638654"
                           z3="5.50188"
                           zFract="0.24784124"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6434"
                           xFract="0.63479463"
                           y3="0.6265"
                           yFract="0.13968411"
                           z3="5.50576"
                           zFract="0.24803493"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91994"
                           xFract="0.63418359"
                           y3="2.85411"
                           yFract="0.63635087"
                           z3="5.66051"
                           zFract="0.2479275"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20611"
                           xFract="0.28502079"
                           y3="1.27392"
                           yFract="0.28403253"
                           z3="7.57177"
                           zFract="0.34851251"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50814"
                           xFract="0.28421329"
                           y3="3.54767"
                           yFract="0.79098664"
                           z3="7.72928"
                           zFract="0.34838461"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82451"
                           xFract="0.79142575"
                           y3="1.27219"
                           yFract="0.28364681"
                           z3="7.7297"
                           zFract="0.34840631"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09894"
                           xFract="0.78703271"
                           y3="3.53018"
                           yFract="0.78708708"
                           z3="7.76333"
                           zFract="0.34254348"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40913"
                           xFract="0.44030243"
                           y3="1.9699"
                           yFract="0.43920787"
                           z3="9.55887"
                           zFract="0.43756977"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02832"
                           xFract="0.81936069"
                           y3="3.11617"
                           yFract="0.69477963"
                           z3="11.66667"
                           zFract="0.52747957"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.06946"
                           xFract="0.74532034"
                           y3="3.85444"
                           yFract="0.85938392"
                           z3="11.68528"
                           zFract="0.52700533"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05198"
                           xFract="0.13523941"
                           y3="0.61352"
                           yFract="0.1367901"
                           z3="5.42178"
                           zFract="0.25157456"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35497"
                           xFract="0.13843583"
                           y3="2.85289"
                           yFract="0.63607886"
                           z3="5.50286"
                           zFract="0.24789766"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64265"
                           xFract="0.63488064"
                           y3="0.62442"
                           yFract="0.13922036"
                           z3="5.50478"
                           zFract="0.24799436"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92072"
                           xFract="0.63442768"
                           y3="2.85327"
                           yFract="0.63616358"
                           z3="5.66087"
                           zFract="0.24794363"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20305"
                           xFract="0.28435812"
                           y3="1.27456"
                           yFract="0.28417523"
                           z3="7.57145"
                           zFract="0.34850518"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50501"
                           xFract="0.28358596"
                           y3="3.54787"
                           yFract="0.79103123"
                           z3="7.73083"
                           zFract="0.34846639"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82309"
                           xFract="0.79108125"
                           y3="1.27282"
                           yFract="0.28378728"
                           z3="7.72925"
                           zFract="0.34838814"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09825"
                           xFract="0.7868971"
                           y3="3.5302"
                           yFract="0.78709154"
                           z3="7.76212"
                           zFract="0.34248838"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41099"
                           xFract="0.44063759"
                           y3="1.97012"
                           yFract="0.43925692"
                           z3="9.55795"
                           zFract="0.43752066"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03327"
                           xFract="0.82000891"
                           y3="3.11895"
                           yFract="0.69539945"
                           z3="11.66309"
                           zFract="0.52729185"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.07531"
                           xFract="0.74628805"
                           y3="3.85591"
                           yFract="0.85971167"
                           z3="11.68163"
                           zFract="0.52681389"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.0521"
                           xFract="0.13524817"
                           y3="0.61365"
                           yFract="0.13681908"
                           z3="5.42179"
                           zFract="0.25157447"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35514"
                           xFract="0.13845648"
                           y3="2.8530"
                           yFract="0.63610338"
                           z3="5.50281"
                           zFract="0.24789463"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64272"
                           xFract="0.63487974"
                           y3="0.62455"
                           yFract="0.13924934"
                           z3="5.50484"
                           zFract="0.24799677"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92071"
                           xFract="0.63442019"
                           y3="2.85332"
                           yFract="0.63617473"
                           z3="5.66084"
                           zFract="0.24794216"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20327"
                           xFract="0.2844051"
                           y3="1.27452"
                           yFract="0.28416631"
                           z3="7.57149"
                           zFract="0.3485065"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50525"
                           xFract="0.28363347"
                           y3="3.54786"
                           yFract="0.791029"
                           z3="7.73072"
                           zFract="0.34846052"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82319"
                           xFract="0.79110503"
                           y3="1.27278"
                           yFract="0.28377836"
                           z3="7.7293"
                           zFract="0.34839027"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09833"
                           xFract="0.78691145"
                           y3="3.53021"
                           yFract="0.78709377"
                           z3="7.7622"
                           zFract="0.34249191"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41086"
                           xFract="0.44061357"
                           y3="1.97011"
                           yFract="0.43925469"
                           z3="9.55801"
                           zFract="0.43752388"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03289"
                           xFract="0.81993878"
                           y3="3.11892"
                           yFract="0.69539277"
                           z3="11.66337"
                           zFract="0.5273062"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.07484"
                           xFract="0.74623161"
                           y3="3.8556"
                           yFract="0.85964255"
                           z3="11.6819"
                           zFract="0.5268285"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05247"
                           xFract="0.13527639"
                           y3="0.61404"
                           yFract="0.13690604"
                           z3="5.42184"
                           zFract="0.25157511"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35568"
                           xFract="0.13852645"
                           y3="2.85331"
                           yFract="0.6361725"
                           z3="5.50266"
                           zFract="0.24788548"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64294"
                           xFract="0.63487673"
                           y3="0.62496"
                           yFract="0.13934075"
                           z3="5.50502"
                           zFract="0.24800394"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92066"
                           xFract="0.63439053"
                           y3="2.8535"
                           yFract="0.63621486"
                           z3="5.66076"
                           zFract="0.24793823"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20392"
                           xFract="0.28454187"
                           y3="1.27442"
                           yFract="0.28414401"
                           z3="7.5716"
                           zFract="0.34850998"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50595"
                           xFract="0.28377324"
                           y3="3.54782"
                           yFract="0.79102008"
                           z3="7.7304"
                           zFract="0.34844348"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82349"
                           xFract="0.79117414"
                           y3="1.27268"
                           yFract="0.28375606"
                           z3="7.72947"
                           zFract="0.34839759"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09859"
                           xFract="0.7869595"
                           y3="3.53023"
                           yFract="0.78709823"
                           z3="7.76243"
                           zFract="0.34250197"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41047"
                           xFract="0.44054039"
                           y3="1.97009"
                           yFract="0.43925023"
                           z3="9.55819"
                           zFract="0.43753352"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03177"
                           xFract="0.81973336"
                           y3="3.11882"
                           yFract="0.69537047"
                           z3="11.66421"
                           zFract="0.52734921"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.07343"
                           xFract="0.74606009"
                           y3="3.85469"
                           yFract="0.85943966"
                           z3="11.68273"
                           zFract="0.52687322"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05319"
                           xFract="0.13532674"
                           y3="0.61484"
                           yFract="0.1370844"
                           z3="5.42194"
                           zFract="0.25157641"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35674"
                           xFract="0.1386603"
                           y3="2.85395"
                           yFract="0.63631519"
                           z3="5.50236"
                           zFract="0.24786721"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64339"
                           xFract="0.63487266"
                           y3="0.62578"
                           yFract="0.13952358"
                           z3="5.50537"
                           zFract="0.24801777"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92057"
                           xFract="0.63433315"
                           y3="2.85386"
                           yFract="0.63629513"
                           z3="5.6606"
                           zFract="0.24793035"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20524"
                           xFract="0.28481928"
                           y3="1.27422"
                           yFract="0.28409942"
                           z3="7.57181"
                           zFract="0.34851641"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50736"
                           xFract="0.28405361"
                           y3="3.54775"
                           yFract="0.79100448"
                           z3="7.72977"
                           zFract="0.34840983"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82408"
                           xFract="0.79131152"
                           y3="1.27247"
                           yFract="0.28370924"
                           z3="7.72981"
                           zFract="0.34841227"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0991"
                           xFract="0.78705143"
                           y3="3.53029"
                           yFract="0.7871116"
                           z3="7.76288"
                           zFract="0.34252161"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40969"
                           xFract="0.44039626"
                           y3="1.97003"
                           yFract="0.43923685"
                           z3="9.55855"
                           zFract="0.43755285"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02951"
                           xFract="0.81931643"
                           y3="3.11864"
                           yFract="0.69533034"
                           z3="11.66589"
                           zFract="0.52743524"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.07062"
                           xFract="0.74572008"
                           y3="3.85286"
                           yFract="0.85903164"
                           z3="11.68438"
                           zFract="0.52696218"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05302"
                           xFract="0.13531497"
                           y3="0.61465"
                           yFract="0.13704204"
                           z3="5.42192"
                           zFract="0.25157627"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35649"
                           xFract="0.13862862"
                           y3="2.8538"
                           yFract="0.63628175"
                           z3="5.50243"
                           zFract="0.24787148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64328"
                           xFract="0.6348725"
                           y3="0.62559"
                           yFract="0.13948122"
                           z3="5.50529"
                           zFract="0.24801464"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92059"
                           xFract="0.63434701"
                           y3="2.85377"
                           yFract="0.63627506"
                           z3="5.66064"
                           zFract="0.24793233"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20493"
                           xFract="0.28475379"
                           y3="1.27427"
                           yFract="0.28411057"
                           z3="7.57176"
                           zFract="0.34851486"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50704"
                           xFract="0.28398953"
                           y3="3.54777"
                           yFract="0.79100894"
                           z3="7.72991"
                           zFract="0.34841732"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82394"
                           xFract="0.7912789"
                           y3="1.27252"
                           yFract="0.28372039"
                           z3="7.72973"
                           zFract="0.34840882"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09898"
                           xFract="0.78702934"
                           y3="3.53028"
                           yFract="0.78710938"
                           z3="7.76277"
                           zFract="0.34251679"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40987"
                           xFract="0.44042884"
                           y3="1.97005"
                           yFract="0.43924131"
                           z3="9.55846"
                           zFract="0.43754805"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03003"
                           xFract="0.81941251"
                           y3="3.11868"
                           yFract="0.69533926"
                           z3="11.66551"
                           zFract="0.52741575"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.07126"
                           xFract="0.74579716"
                           y3="3.85328"
                           yFract="0.85912529"
                           z3="11.6840"
                           zFract="0.52694172"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05312"
                           xFract="0.13532653"
                           y3="0.61472"
                           yFract="0.13705765"
                           z3="5.42193"
                           zFract="0.25157634"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35648"
                           xFract="0.13861559"
                           y3="2.8539"
                           yFract="0.63630405"
                           z3="5.50247"
                           zFract="0.24787323"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64339"
                           xFract="0.63489376"
                           y3="0.62559"
                           yFract="0.13948122"
                           z3="5.50528"
                           zFract="0.24801385"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92075"
                           xFract="0.6343735"
                           y3="2.85381"
                           yFract="0.63628398"
                           z3="5.66064"
                           zFract="0.2479318"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20502"
                           xFract="0.28476786"
                           y3="1.2743"
                           yFract="0.28411726"
                           z3="7.57182"
                           zFract="0.34851738"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50718"
                           xFract="0.28401659"
                           y3="3.54777"
                           yFract="0.79100894"
                           z3="7.72988"
                           zFract="0.3484155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82401"
                           xFract="0.79129133"
                           y3="1.27253"
                           yFract="0.28372262"
                           z3="7.72983"
                           zFract="0.34841331"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09915"
                           xFract="0.78706221"
                           y3="3.53028"
                           yFract="0.78710938"
                           z3="7.76276"
                           zFract="0.34251583"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40983"
                           xFract="0.44041999"
                           y3="1.97006"
                           yFract="0.43924354"
                           z3="9.55846"
                           zFract="0.43754815"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02972"
                           xFract="0.81936702"
                           y3="3.11855"
                           yFract="0.69531027"
                           z3="11.66572"
                           zFract="0.52742677"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.07089"
                           xFract="0.74574229"
                           y3="3.85313"
                           yFract="0.85909184"
                           z3="11.68421"
                           zFract="0.52695294"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05342"
                           xFract="0.13536121"
                           y3="0.61493"
                           yFract="0.13710447"
                           z3="5.42197"
                           zFract="0.25157701"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35646"
                           xFract="0.13858062"
                           y3="2.85418"
                           yFract="0.63636647"
                           z3="5.50261"
                           zFract="0.24787942"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6437"
                           xFract="0.63495258"
                           y3="0.6256"
                           yFract="0.13948345"
                           z3="5.50526"
                           zFract="0.24801199"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92121"
                           xFract="0.63445022"
                           y3="2.85392"
                           yFract="0.6363085"
                           z3="5.66066"
                           zFract="0.24793123"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20528"
                           xFract="0.28480813"
                           y3="1.27439"
                           yFract="0.28413733"
                           z3="7.57198"
                           zFract="0.34852402"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50761"
                           xFract="0.28410083"
                           y3="3.54776"
                           yFract="0.79100671"
                           z3="7.72978"
                           zFract="0.34840956"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82419"
                           xFract="0.79132279"
                           y3="1.27256"
                           yFract="0.28372931"
                           z3="7.73013"
                           zFract="0.34842689"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09965"
                           xFract="0.78715665"
                           y3="3.5303"
                           yFract="0.78711383"
                           z3="7.76271"
                           zFract="0.34251199"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40971"
                           xFract="0.44039124"
                           y3="1.97011"
                           yFract="0.43925469"
                           z3="9.55846"
                           zFract="0.43754841"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02878"
                           xFract="0.81922972"
                           y3="3.11815"
                           yFract="0.69522109"
                           z3="11.66637"
                           zFract="0.5274608"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.06975"
                           xFract="0.74556965"
                           y3="3.8527"
                           yFract="0.85899597"
                           z3="11.68485"
                           zFract="0.52698712"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05403"
                           xFract="0.13543249"
                           y3="0.61535"
                           yFract="0.13719811"
                           z3="5.42205"
                           zFract="0.25157832"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35641"
                           xFract="0.13850876"
                           y3="2.85474"
                           yFract="0.63649133"
                           z3="5.50288"
                           zFract="0.24789136"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64432"
                           xFract="0.63507023"
                           y3="0.62562"
                           yFract="0.13948791"
                           z3="5.50521"
                           zFract="0.24800781"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92214"
                           xFract="0.63460669"
                           y3="2.85413"
                           yFract="0.63635533"
                           z3="5.66068"
                           zFract="0.24792914"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20581"
                           xFract="0.28489171"
                           y3="1.27456"
                           yFract="0.28417523"
                           z3="7.57231"
                           zFract="0.34853777"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50846"
                           xFract="0.28426739"
                           y3="3.54774"
                           yFract="0.79100225"
                           z3="7.72958"
                           zFract="0.34839771"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82456"
                           xFract="0.79138766"
                           y3="1.27262"
                           yFract="0.28374269"
                           z3="7.73072"
                           zFract="0.34845354"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10065"
                           xFract="0.78734443"
                           y3="3.53035"
                           yFract="0.78712498"
                           z3="7.76261"
                           zFract="0.34250431"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40947"
                           xFract="0.44033374"
                           y3="1.97021"
                           yFract="0.43927699"
                           z3="9.55844"
                           zFract="0.437548"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02691"
                           xFract="0.81895704"
                           y3="3.11735"
                           yFract="0.69504272"
                           z3="11.66766"
                           zFract="0.52752835"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.06747"
                           xFract="0.74522659"
                           y3="3.85182"
                           yFract="0.85879976"
                           z3="11.68613"
                           zFract="0.52705552"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05523"
                           xFract="0.13557231"
                           y3="0.61618"
                           yFract="0.13738317"
                           z3="5.42221"
                           zFract="0.25158101"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35631"
                           xFract="0.13836504"
                           y3="2.85586"
                           yFract="0.63674105"
                           z3="5.50343"
                           zFract="0.24791571"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64557"
                           xFract="0.63530745"
                           y3="0.62566"
                           yFract="0.13949683"
                           z3="5.50512"
                           zFract="0.2479999"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92399"
                           xFract="0.6349177"
                           y3="2.85455"
                           yFract="0.63644897"
                           z3="5.66074"
                           zFract="0.24792593"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20685"
                           xFract="0.2850539"
                           y3="1.27491"
                           yFract="0.28425326"
                           z3="7.57296"
                           zFract="0.34856483"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51017"
                           xFract="0.28460131"
                           y3="3.54771"
                           yFract="0.79099556"
                           z3="7.72919"
                           zFract="0.34837444"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82529"
                           xFract="0.79151435"
                           y3="1.27275"
                           yFract="0.28377167"
                           z3="7.73191"
                           zFract="0.34850732"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10266"
                           xFract="0.78772413"
                           y3="3.53043"
                           yFract="0.78714282"
                           z3="7.76241"
                           zFract="0.34248895"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40898"
                           xFract="0.44021679"
                           y3="1.97041"
                           yFract="0.43932158"
                           z3="9.55841"
                           zFract="0.43754766"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.02317"
                           xFract="0.8184128"
                           y3="3.11574"
                           yFract="0.69468375"
                           z3="11.67024"
                           zFract="0.52766348"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.06292"
                           xFract="0.7445413"
                           y3="3.85007"
                           yFract="0.85840959"
                           z3="11.68869"
                           zFract="0.52719228"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05763"
                           xFract="0.13585304"
                           y3="0.61783"
                           yFract="0.13775105"
                           z3="5.42253"
                           zFract="0.25158642"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35612"
                           xFract="0.13808064"
                           y3="2.85809"
                           yFract="0.63723825"
                           z3="5.50451"
                           zFract="0.24796345"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64806"
                           xFract="0.63577995"
                           y3="0.62574"
                           yFract="0.13951466"
                           z3="5.50494"
                           zFract="0.24798409"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92769"
                           xFract="0.63553862"
                           y3="2.8554"
                           yFract="0.63663848"
                           z3="5.66086"
                           zFract="0.24791949"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20894"
                           xFract="0.28538022"
                           y3="1.27561"
                           yFract="0.28440934"
                           z3="7.57426"
                           zFract="0.34861892"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51359"
                           xFract="0.28526916"
                           y3="3.54765"
                           yFract="0.79098218"
                           z3="7.7284"
                           zFract="0.34832742"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82676"
                           xFract="0.79176967"
                           y3="1.27301"
                           yFract="0.28382964"
                           z3="7.73429"
                           zFract="0.34861486"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10667"
                           xFract="0.78847939"
                           y3="3.53061"
                           yFract="0.78718295"
                           z3="7.76202"
                           zFract="0.34245869"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40802"
                           xFract="0.43998788"
                           y3="1.9708"
                           yFract="0.43940853"
                           z3="9.55835"
                           zFract="0.43754695"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.01568"
                           xFract="0.81732016"
                           y3="3.11254"
                           yFract="0.69397028"
                           z3="11.67541"
                           zFract="0.5279342"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05382"
                           xFract="0.74316962"
                           y3="3.84658"
                           yFract="0.85763146"
                           z3="11.69381"
                           zFract="0.52746577"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05813"
                           xFract="0.13593638"
                           y3="0.61795"
                           yFract="0.13777781"
                           z3="5.42276"
                           zFract="0.25159562"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35651"
                           xFract="0.13813937"
                           y3="2.85824"
                           yFract="0.63727169"
                           z3="5.50464"
                           zFract="0.24796821"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64855"
                           xFract="0.63584914"
                           y3="0.62597"
                           yFract="0.13956594"
                           z3="5.50491"
                           zFract="0.24798088"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92831"
                           xFract="0.6356496"
                           y3="2.85548"
                           yFract="0.63665632"
                           z3="5.66092"
                           zFract="0.2479204"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20917"
                           xFract="0.28541469"
                           y3="1.2757"
                           yFract="0.2844294"
                           z3="7.57435"
                           zFract="0.34862235"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51423"
                           xFract="0.28537734"
                           y3="3.54779"
                           yFract="0.7910134"
                           z3="7.72829"
                           zFract="0.34832015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8272"
                           xFract="0.79184141"
                           y3="1.27313"
                           yFract="0.2838564"
                           z3="7.73463"
                           zFract="0.34862943"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10734"
                           xFract="0.7885967"
                           y3="3.53072"
                           yFract="0.78720748"
                           z3="7.76209"
                           zFract="0.34245987"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40801"
                           xFract="0.43996929"
                           y3="1.97095"
                           yFract="0.43944198"
                           z3="9.55842"
                           zFract="0.43755003"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0140"
                           xFract="0.81714975"
                           y3="3.11115"
                           yFract="0.69366037"
                           z3="11.6765"
                           zFract="0.52799276"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05185"
                           xFract="0.74279764"
                           y3="3.8465"
                           yFract="0.85761362"
                           z3="11.69491"
                           zFract="0.52752345"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.0584"
                           xFract="0.13598192"
                           y3="0.61801"
                           yFract="0.13779119"
                           z3="5.42289"
                           zFract="0.25160087"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35672"
                           xFract="0.13816998"
                           y3="2.85833"
                           yFract="0.63729176"
                           z3="5.50471"
                           zFract="0.24797075"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64882"
                           xFract="0.6358869"
                           y3="0.6261"
                           yFract="0.13959493"
                           z3="5.50489"
                           zFract="0.24797894"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92865"
                           xFract="0.63570977"
                           y3="2.85553"
                           yFract="0.63666747"
                           z3="5.66096"
                           zFract="0.24792122"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20929"
                           xFract="0.28543122"
                           y3="1.27576"
                           yFract="0.28444278"
                           z3="7.57441"
                           zFract="0.34862474"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51459"
                           xFract="0.28543917"
                           y3="3.54786"
                           yFract="0.791029"
                           z3="7.72823"
                           zFract="0.34831617"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82745"
                           xFract="0.79188197"
                           y3="1.2732"
                           yFract="0.283872"
                           z3="7.73481"
                           zFract="0.34863707"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10771"
                           xFract="0.78866046"
                           y3="3.53079"
                           yFract="0.78722308"
                           z3="7.76213"
                           zFract="0.34246057"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40801"
                           xFract="0.4399604"
                           y3="1.97103"
                           yFract="0.43945981"
                           z3="9.55846"
                           zFract="0.43755178"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.01307"
                           xFract="0.81705547"
                           y3="3.11038"
                           yFract="0.69348869"
                           z3="11.6771"
                           zFract="0.52802502"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.05077"
                           xFract="0.7425944"
                           y3="3.84645"
                           yFract="0.85760247"
                           z3="11.69552"
                           zFract="0.52755541"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a7 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 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.05882"
                           xFract="0.13607977"
                           y3="0.61786"
                           yFract="0.13775774"
                           z3="5.42326"
                           zFract="0.25161736"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35754"
                           xFract="0.13835072"
                           y3="2.85813"
                           yFract="0.63724716"
                           z3="5.5047"
                           zFract="0.24796825"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64923"
                           xFract="0.63592174"
                           y3="0.6265"
                           yFract="0.13968411"
                           z3="5.50491"
                           zFract="0.24797803"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92905"
                           xFract="0.63578933"
                           y3="2.85551"
                           yFract="0.63666301"
                           z3="5.66107"
                           zFract="0.24792528"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20934"
                           xFract="0.28543756"
                           y3="1.27579"
                           yFract="0.28444947"
                           z3="7.57433"
                           zFract="0.34862077"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51511"
                           xFract="0.28550971"
                           y3="3.54813"
                           yFract="0.7910892"
                           z3="7.72822"
                           zFract="0.34831375"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82802"
                           xFract="0.79196995"
                           y3="1.2734"
                           yFract="0.2839166"
                           z3="7.73493"
                           zFract="0.34864075"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10812"
                           xFract="0.78871529"
                           y3="3.53101"
                           yFract="0.78727214"
                           z3="7.76237"
                           zFract="0.34247034"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40821"
                           xFract="0.43997575"
                           y3="1.97124"
                           yFract="0.43950664"
                           z3="9.5586"
                           zFract="0.43755746"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.01144"
                           xFract="0.81682031"
                           y3="3.10966"
                           yFract="0.69332816"
                           z3="11.67815"
                           zFract="0.52808043"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.04878"
                           xFract="0.74229297"
                           y3="3.8457"
                           yFract="0.85743525"
                           z3="11.69656"
                           zFract="0.52761144"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06008"
                           xFract="0.13637112"
                           y3="0.61743"
                           yFract="0.13766187"
                           z3="5.42436"
                           zFract="0.2516663"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36002"
                           xFract="0.13889792"
                           y3="2.85752"
                           yFract="0.63711116"
                           z3="5.50465"
                           zFract="0.24795975"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65045"
                           xFract="0.6360221"
                           y3="0.62772"
                           yFract="0.13995612"
                           z3="5.50496"
                           zFract="0.24797483"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93024"
                           xFract="0.63602716"
                           y3="2.85544"
                           yFract="0.6366474"
                           z3="5.66139"
                           zFract="0.24793705"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20947"
                           xFract="0.28544936"
                           y3="1.27591"
                           yFract="0.28447622"
                           z3="7.57409"
                           zFract="0.34860888"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51666"
                           xFract="0.28572052"
                           y3="3.54893"
                           yFract="0.79126757"
                           z3="7.72819"
                           zFract="0.34830652"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82971"
                           xFract="0.79222893"
                           y3="1.27401"
                           yFract="0.2840526"
                           z3="7.73529"
                           zFract="0.34865183"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10937"
                           xFract="0.78888254"
                           y3="3.53168"
                           yFract="0.78742152"
                           z3="7.76309"
                           zFract="0.34249956"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40883"
                           xFract="0.44002564"
                           y3="1.97187"
                           yFract="0.4396471"
                           z3="9.5590"
                           zFract="0.43757347"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.00655"
                           xFract="0.81611371"
                           y3="3.10751"
                           yFract="0.6928488"
                           z3="11.68132"
                           zFract="0.5282476"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.04283"
                           xFract="0.74139256"
                           y3="3.84345"
                           yFract="0.85693359"
                           z3="11.69966"
                           zFract="0.52777853"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06259"
                           xFract="0.136953"
                           y3="0.61656"
                           yFract="0.13746789"
                           z3="5.42656"
                           zFract="0.25176424"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36497"
                           xFract="0.13998818"
                           y3="2.85632"
                           yFract="0.63684361"
                           z3="5.50457"
                           zFract="0.2479437"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6529"
                           xFract="0.63622477"
                           y3="0.63016"
                           yFract="0.14050014"
                           z3="5.50507"
                           zFract="0.24796887"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93261"
                           xFract="0.63649979"
                           y3="2.85531"
                           yFract="0.63661842"
                           z3="5.66204"
                           zFract="0.24796108"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20974"
                           xFract="0.28547713"
                           y3="1.27613"
                           yFract="0.28452527"
                           z3="7.57361"
                           zFract="0.3485851"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51978"
                           xFract="0.28614601"
                           y3="3.55053"
                           yFract="0.7916243"
                           z3="7.72813"
                           zFract="0.34829202"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83311"
                           xFract="0.79275186"
                           y3="1.27522"
                           yFract="0.28432238"
                           z3="7.73601"
                           zFract="0.34867395"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11186"
                           xFract="0.78921622"
                           y3="3.53301"
                           yFract="0.78771805"
                           z3="7.76453"
                           zFract="0.34255805"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41006"
                           xFract="0.44012461"
                           y3="1.97312"
                           yFract="0.4399258"
                           z3="9.55981"
                           zFract="0.43760603"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.99676"
                           xFract="0.8146997"
                           y3="3.1032"
                           yFract="0.69188784"
                           z3="11.68766"
                           zFract="0.52858197"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03093"
                           xFract="0.73959283"
                           y3="3.83894"
                           yFract="0.85592805"
                           z3="11.70587"
                           zFract="0.5281132"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06334"
                           xFract="0.13714576"
                           y3="0.61613"
                           yFract="0.13737202"
                           z3="5.42647"
                           zFract="0.25175855"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36618"
                           xFract="0.14025654"
                           y3="2.85601"
                           yFract="0.63677449"
                           z3="5.50462"
                           zFract="0.24794309"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65395"
                           xFract="0.63645331"
                           y3="0.62993"
                           yFract="0.14044886"
                           z3="5.50549"
                           zFract="0.24798603"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93418"
                           xFract="0.63679665"
                           y3="2.85537"
                           yFract="0.6366318"
                           z3="5.66239"
                           zFract="0.24797295"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21076"
                           xFract="0.28561213"
                           y3="1.27669"
                           yFract="0.28465013"
                           z3="7.57387"
                           zFract="0.34859348"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52062"
                           xFract="0.28630063"
                           y3="3.5506"
                           yFract="0.79163991"
                           z3="7.72886"
                           zFract="0.3483239"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83387"
                           xFract="0.79280439"
                           y3="1.27607"
                           yFract="0.2845119"
                           z3="7.73621"
                           zFract="0.34867977"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11258"
                           xFract="0.78926323"
                           y3="3.53384"
                           yFract="0.78790311"
                           z3="7.76472"
                           zFract="0.34256354"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41086"
                           xFract="0.44022152"
                           y3="1.97364"
                           yFract="0.44004174"
                           z3="9.5597"
                           zFract="0.43759767"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.99259"
                           xFract="0.81403679"
                           y3="3.10191"
                           yFract="0.69160022"
                           z3="11.69032"
                           zFract="0.52872158"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.0258"
                           xFract="0.73887204"
                           y3="3.8365"
                           yFract="0.85538403"
                           z3="11.70843"
                           zFract="0.52825278"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06405"
                           xFract="0.13732967"
                           y3="0.61571"
                           yFract="0.13727838"
                           z3="5.4264"
                           zFract="0.2517539"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36734"
                           xFract="0.14051412"
                           y3="2.85571"
                           yFract="0.6367076"
                           z3="5.50466"
                           zFract="0.24794213"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65495"
                           xFract="0.63667107"
                           y3="0.62971"
                           yFract="0.14039981"
                           z3="5.5059"
                           zFract="0.24800284"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93567"
                           xFract="0.63707916"
                           y3="2.85542"
                           yFract="0.63664294"
                           z3="5.66274"
                           zFract="0.24798507"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21173"
                           xFract="0.28573968"
                           y3="1.27723"
                           yFract="0.28477053"
                           z3="7.57413"
                           zFract="0.34860204"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52143"
                           xFract="0.28644945"
                           y3="3.55067"
                           yFract="0.79165552"
                           z3="7.72956"
                           zFract="0.34835445"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83459"
                           xFract="0.79285363"
                           y3="1.27688"
                           yFract="0.28469249"
                           z3="7.7364"
                           zFract="0.34868529"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11327"
                           xFract="0.78930889"
                           y3="3.53463"
                           yFract="0.78807925"
                           z3="7.76489"
                           zFract="0.34256825"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41164"
                           xFract="0.44031679"
                           y3="1.97414"
                           yFract="0.44015322"
                           z3="9.5596"
                           zFract="0.43758986"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.9886"
                           xFract="0.81340201"
                           y3="3.10068"
                           yFract="0.69132598"
                           z3="11.69287"
                           zFract="0.52885538"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.0209"
                           xFract="0.73818462"
                           y3="3.83416"
                           yFract="0.8548623"
                           z3="11.71088"
                           zFract="0.52838635"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06435"
                           xFract="0.13740877"
                           y3="0.61552"
                           yFract="0.13723602"
                           z3="5.42624"
                           zFract="0.25174581"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36772"
                           xFract="0.14059869"
                           y3="2.85561"
                           yFract="0.63668531"
                           z3="5.50472"
                           zFract="0.24794403"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65541"
                           xFract="0.63678888"
                           y3="0.62945"
                           yFract="0.14034184"
                           z3="5.50612"
                           zFract="0.24801232"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93639"
                           xFract="0.63721392"
                           y3="2.85546"
                           yFract="0.63665186"
                           z3="5.66287"
                           zFract="0.24798906"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21227"
                           xFract="0.28580965"
                           y3="1.27754"
                           yFract="0.28483965"
                           z3="7.57429"
                           zFract="0.34860751"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52172"
                           xFract="0.28650663"
                           y3="3.55066"
                           yFract="0.79165329"
                           z3="7.72996"
                           zFract="0.34837249"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83487"
                           xFract="0.79286555"
                           y3="1.27726"
                           yFract="0.28477722"
                           z3="7.73644"
                           zFract="0.34868574"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11357"
                           xFract="0.78932691"
                           y3="3.53499"
                           yFract="0.78815951"
                           z3="7.76491"
                           zFract="0.34256772"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41202"
                           xFract="0.44036582"
                           y3="1.97436"
                           yFract="0.44020227"
                           z3="9.55956"
                           zFract="0.43758651"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.98673"
                           xFract="0.81316043"
                           y3="3.0996"
                           yFract="0.69108519"
                           z3="11.69403"
                           zFract="0.52891727"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.01865"
                           xFract="0.73781404"
                           y3="3.83358"
                           yFract="0.85473298"
                           z3="11.71202"
                           zFract="0.52844756"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06526"
                           xFract="0.13764911"
                           y3="0.61494"
                           yFract="0.1371067"
                           z3="5.42578"
                           zFract="0.25172247"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36887"
                           xFract="0.14085211"
                           y3="2.85533"
                           yFract="0.63662288"
                           z3="5.50488"
                           zFract="0.24794872"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65679"
                           xFract="0.63714452"
                           y3="0.62865"
                           yFract="0.14016347"
                           z3="5.50677"
                           zFract="0.24804032"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93856"
                           xFract="0.63762122"
                           y3="2.85557"
                           yFract="0.63667639"
                           z3="5.66326"
                           zFract="0.248001"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21388"
                           xFract="0.28601985"
                           y3="1.27845"
                           yFract="0.28504254"
                           z3="7.57476"
                           zFract="0.3486235"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5226"
                           xFract="0.28667787"
                           y3="3.55065"
                           yFract="0.79165106"
                           z3="7.73115"
                           zFract="0.34842607"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83569"
                           xFract="0.79289525"
                           y3="1.27842"
                           yFract="0.28503585"
                           z3="7.73656"
                           zFract="0.34868709"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11446"
                           xFract="0.7893768"
                           y3="3.53609"
                           yFract="0.78840477"
                           z3="7.76497"
                           zFract="0.34256615"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41318"
                           xFract="0.44051789"
                           y3="1.97501"
                           yFract="0.44034719"
                           z3="9.55946"
                           zFract="0.43757737"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.98111"
                           xFract="0.81243154"
                           y3="3.09638"
                           yFract="0.69036726"
                           z3="11.6975"
                           zFract="0.52910247"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.0119"
                           xFract="0.73670121"
                           y3="3.83185"
                           yFract="0.85434726"
                           z3="11.71541"
                           zFract="0.52862976"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06707"
                           xFract="0.13812676"
                           y3="0.61379"
                           yFract="0.1368503"
                           z3="5.42486"
                           zFract="0.25167579"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37118"
                           xFract="0.14136201"
                           y3="2.85476"
                           yFract="0.63649579"
                           z3="5.50521"
                           zFract="0.24795856"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65953"
                           xFract="0.63784972"
                           y3="0.62707"
                           yFract="0.1398112"
                           z3="5.50806"
                           zFract="0.24809588"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94289"
                           xFract="0.63843279"
                           y3="2.8558"
                           yFract="0.63672767"
                           z3="5.66405"
                           zFract="0.24802537"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21711"
                           xFract="0.28644217"
                           y3="1.28027"
                           yFract="0.28544833"
                           z3="7.5757"
                           zFract="0.34865546"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52435"
                           xFract="0.28702064"
                           y3="3.55061"
                           yFract="0.79164214"
                           z3="7.73354"
                           zFract="0.34853378"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83733"
                           xFract="0.79295576"
                           y3="1.28073"
                           yFract="0.28555089"
                           z3="7.73681"
                           zFract="0.34869029"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11625"
                           xFract="0.78947853"
                           y3="3.53829"
                           yFract="0.78889528"
                           z3="7.7651"
                           zFract="0.34256344"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41551"
                           xFract="0.44082285"
                           y3="1.97632"
                           yFract="0.44063927"
                           z3="9.55925"
                           zFract="0.43755855"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.96988"
                           xFract="0.8109757"
                           y3="3.08994"
                           yFract="0.6889314"
                           z3="11.70445"
                           zFract="0.52947332"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.99839"
                           xFract="0.73447361"
                           y3="3.82839"
                           yFract="0.85357582"
                           z3="11.72221"
                           zFract="0.52899514"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
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                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06578"
                           xFract="0.1377863"
                           y3="0.61461"
                           yFract="0.13703312"
                           z3="5.42552"
                           zFract="0.25170926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36954"
                           xFract="0.14099941"
                           y3="2.85517"
                           yFract="0.6365872"
                           z3="5.50498"
                           zFract="0.24795177"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65758"
                           xFract="0.63734723"
                           y3="0.6282"
                           yFract="0.14006314"
                           z3="5.50714"
                           zFract="0.24805624"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9398"
                           xFract="0.63785318"
                           y3="2.85564"
                           yFract="0.63669199"
                           z3="5.66349"
                           zFract="0.24800815"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21481"
                           xFract="0.28614189"
                           y3="1.27897"
                           yFract="0.28515848"
                           z3="7.57503"
                           zFract="0.34863268"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5231"
                           xFract="0.28677675"
                           y3="3.55063"
                           yFract="0.7916466"
                           z3="7.73184"
                           zFract="0.3484572"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83616"
                           xFract="0.79291282"
                           y3="1.27908"
                           yFract="0.28518301"
                           z3="7.73664"
                           zFract="0.3486884"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11498"
                           xFract="0.78940736"
                           y3="3.53672"
                           yFract="0.78854523"
                           z3="7.76501"
                           zFract="0.34256548"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41385"
                           xFract="0.44060522"
                           y3="1.97539"
                           yFract="0.44043192"
                           z3="9.5594"
                           zFract="0.43757197"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.97788"
                           xFract="0.81201256"
                           y3="3.09453"
                           yFract="0.68995478"
                           z3="11.6995"
                           zFract="0.52920918"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.00802"
                           xFract="0.73606104"
                           y3="3.83086"
                           yFract="0.85412653"
                           z3="11.71737"
                           zFract="0.52873502"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06588"
                           xFract="0.13781229"
                           y3="0.61455"
                           yFract="0.13701975"
                           z3="5.42547"
                           zFract="0.25170671"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36966"
                           xFract="0.14102706"
                           y3="2.85513"
                           yFract="0.63657829"
                           z3="5.5050"
                           zFract="0.24795243"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65773"
                           xFract="0.63738622"
                           y3="0.62811"
                           yFract="0.14004308"
                           z3="5.50721"
                           zFract="0.24805926"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94004"
                           xFract="0.63789846"
                           y3="2.85565"
                           yFract="0.63669422"
                           z3="5.66353"
                           zFract="0.24800932"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21499"
                           xFract="0.28616558"
                           y3="1.27907"
                           yFract="0.28518078"
                           z3="7.57508"
                           zFract="0.34863435"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5232"
                           xFract="0.28679609"
                           y3="3.55063"
                           yFract="0.7916466"
                           z3="7.73197"
                           zFract="0.34846304"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83625"
                           xFract="0.79291578"
                           y3="1.27921"
                           yFract="0.28521199"
                           z3="7.73665"
                           zFract="0.3486884"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11508"
                           xFract="0.78941337"
                           y3="3.53684"
                           yFract="0.78857199"
                           z3="7.76502"
                           zFract="0.34256546"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41398"
                           xFract="0.44062257"
                           y3="1.97546"
                           yFract="0.44044752"
                           z3="9.55939"
                           zFract="0.43757101"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.97726"
                           xFract="0.81193156"
                           y3="3.09418"
                           yFract="0.68987675"
                           z3="11.69988"
                           zFract="0.52922947"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.00727"
                           xFract="0.73593715"
                           y3="3.83067"
                           yFract="0.85408417"
                           z3="11.71774"
                           zFract="0.52875495"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06623"
                           xFract="0.13790217"
                           y3="0.61435"
                           yFract="0.13697515"
                           z3="5.42525"
                           zFract="0.25169566"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3699"
                           xFract="0.14107901"
                           y3="2.85508"
                           yFract="0.63656714"
                           z3="5.50515"
                           zFract="0.24795889"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65819"
                           xFract="0.63751958"
                           y3="0.62771"
                           yFract="0.13995389"
                           z3="5.50736"
                           zFract="0.24806567"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94077"
                           xFract="0.63803737"
                           y3="2.85567"
                           yFract="0.63669868"
                           z3="5.66358"
                           zFract="0.24800954"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21559"
                           xFract="0.28624271"
                           y3="1.27942"
                           yFract="0.28525881"
                           z3="7.57521"
                           zFract="0.34863816"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5234"
                           xFract="0.28681587"
                           y3="3.5508"
                           yFract="0.7916845"
                           z3="7.73241"
                           zFract="0.34848292"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83665"
                           xFract="0.79295535"
                           y3="1.27955"
                           yFract="0.2852878"
                           z3="7.73653"
                           zFract="0.34868102"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11544"
                           xFract="0.78944632"
                           y3="3.53717"
                           yFract="0.78864557"
                           z3="7.76503"
                           zFract="0.34256434"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41443"
                           xFract="0.44068736"
                           y3="1.97566"
                           yFract="0.44049212"
                           z3="9.55955"
                           zFract="0.43757692"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.97507"
                           xFract="0.81159924"
                           y3="3.09336"
                           yFract="0.68969392"
                           z3="11.70124"
                           zFract="0.52930128"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.0046"
                           xFract="0.73554646"
                           y3="3.82954"
                           yFract="0.85383223"
                           z3="11.71904"
                           zFract="0.52882584"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06714"
                           xFract="0.13813696"
                           y3="0.61382"
                           yFract="0.13685698"
                           z3="5.42467"
                           zFract="0.25166658"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37052"
                           xFract="0.14121664"
                           y3="2.85492"
                           yFract="0.63653146"
                           z3="5.50556"
                           zFract="0.2479767"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6594"
                           xFract="0.63786901"
                           y3="0.62667"
                           yFract="0.13972201"
                           z3="5.50774"
                           zFract="0.24808183"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94268"
                           xFract="0.63839997"
                           y3="2.85573"
                           yFract="0.63671206"
                           z3="5.66369"
                           zFract="0.24800912"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21718"
                           xFract="0.28645126"
                           y3="1.28031"
                           yFract="0.28545725"
                           z3="7.57554"
                           zFract="0.34864765"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52394"
                           xFract="0.28687362"
                           y3="3.55122"
                           yFract="0.79177815"
                           z3="7.73358"
                           zFract="0.34853583"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83768"
                           xFract="0.79305341"
                           y3="1.28046"
                           yFract="0.28549069"
                           z3="7.73622"
                           zFract="0.34866191"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11641"
                           xFract="0.78953722"
                           y3="3.53804"
                           yFract="0.78883954"
                           z3="7.76505"
                           zFract="0.34256104"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41559"
                           xFract="0.44085498"
                           y3="1.97617"
                           yFract="0.44060583"
                           z3="9.55998"
                           zFract="0.43759299"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.96935"
                           xFract="0.81072996"
                           y3="3.09123"
                           yFract="0.68921902"
                           z3="11.70479"
                           zFract="0.52948873"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.99762"
                           xFract="0.73452355"
                           y3="3.8266"
                           yFract="0.85317673"
                           z3="11.72244"
                           zFract="0.5290112"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06745"
                           xFract="0.138208"
                           y3="0.61372"
                           yFract="0.13683469"
                           z3="5.42462"
                           zFract="0.25166349"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37057"
                           xFract="0.14123297"
                           y3="2.85486"
                           yFract="0.63651809"
                           z3="5.50578"
                           zFract="0.24798703"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65964"
                           xFract="0.63793874"
                           y3="0.62646"
                           yFract="0.13967519"
                           z3="5.50761"
                           zFract="0.24807536"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94284"
                           xFract="0.63843756"
                           y3="2.85567"
                           yFract="0.63669868"
                           z3="5.66356"
                           zFract="0.24800263"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21749"
                           xFract="0.2864912"
                           y3="1.28049"
                           yFract="0.28549738"
                           z3="7.57548"
                           zFract="0.34864363"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52399"
                           xFract="0.28682887"
                           y3="3.55171"
                           yFract="0.7918874"
                           z3="7.73379"
                           zFract="0.34854477"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83818"
                           xFract="0.79313897"
                           y3="1.28056"
                           yFract="0.28551299"
                           z3="7.73586"
                           zFract="0.34864333"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11675"
                           xFract="0.78959518"
                           y3="3.53811"
                           yFract="0.78885515"
                           z3="7.76515"
                           zFract="0.34256465"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41595"
                           xFract="0.4409168"
                           y3="1.97624"
                           yFract="0.44062143"
                           z3="9.56049"
                           zFract="0.43761588"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.96747"
                           xFract="0.8104709"
                           y3="3.09029"
                           yFract="0.68900944"
                           z3="11.70592"
                           zFract="0.529549"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.99536"
                           xFract="0.73416548"
                           y3="3.82589"
                           yFract="0.85301843"
                           z3="11.72352"
                           zFract="0.52906982"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06841"
                           xFract="0.1384258"
                           y3="0.61343"
                           yFract="0.13677003"
                           z3="5.42448"
                           zFract="0.2516546"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37074"
                           xFract="0.14128583"
                           y3="2.85468"
                           yFract="0.63647795"
                           z3="5.50646"
                           zFract="0.2480189"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66037"
                           xFract="0.63815095"
                           y3="0.62582"
                           yFract="0.1395325"
                           z3="5.50724"
                           zFract="0.24805688"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94333"
                           xFract="0.63855451"
                           y3="2.85547"
                           yFract="0.63665409"
                           z3="5.66314"
                           zFract="0.24798174"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21843"
                           xFract="0.28661628"
                           y3="1.2810"
                           yFract="0.28561109"
                           z3="7.5753"
                           zFract="0.34863157"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52415"
                           xFract="0.28669765"
                           y3="3.55317"
                           yFract="0.79221292"
                           z3="7.73441"
                           zFract="0.3485711"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83968"
                           xFract="0.79339675"
                           y3="1.28085"
                           yFract="0.28557764"
                           z3="7.73477"
                           zFract="0.34858712"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1178"
                           xFract="0.78977485"
                           y3="3.53832"
                           yFract="0.78890197"
                           z3="7.76543"
                           zFract="0.34257447"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41704"
                           xFract="0.44110199"
                           y3="1.97647"
                           yFract="0.44067271"
                           z3="9.56204"
                           zFract="0.43768544"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.96182"
                           xFract="0.80969068"
                           y3="3.08748"
                           yFract="0.68838292"
                           z3="11.7093"
                           zFract="0.52972936"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.98856"
                           xFract="0.73308518"
                           y3="3.82378"
                           yFract="0.85254798"
                           z3="11.72676"
                           zFract="0.52924573"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.07032"
                           xFract="0.13885837"
                           y3="0.61286"
                           yFract="0.13664294"
                           z3="5.42418"
                           zFract="0.2516359"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37106"
                           xFract="0.14138768"
                           y3="2.85432"
                           yFract="0.63639769"
                           z3="5.50782"
                           zFract="0.24808271"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66182"
                           xFract="0.63857454"
                           y3="0.62453"
                           yFract="0.13924488"
                           z3="5.5065"
                           zFract="0.24801996"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9443"
                           xFract="0.63878424"
                           y3="2.85509"
                           yFract="0.63656937"
                           z3="5.66232"
                           zFract="0.24794092"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22032"
                           xFract="0.28686617"
                           y3="1.28204"
                           yFract="0.28584297"
                           z3="7.57493"
                           zFract="0.34860694"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52446"
                           xFract="0.28643439"
                           y3="3.55608"
                           yFract="0.79286173"
                           z3="7.73567"
                           zFract="0.34862475"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84267"
                           xFract="0.79390817"
                           y3="1.28145"
                           yFract="0.28571142"
                           z3="7.7326"
                           zFract="0.34847518"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11989"
                           xFract="0.79013338"
                           y3="3.53873"
                           yFract="0.78899338"
                           z3="7.7660"
                           zFract="0.34259463"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.4192"
                           xFract="0.4414696"
                           y3="1.97692"
                           yFract="0.44077305"
                           z3="9.56512"
                           zFract="0.43782367"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.95054"
                           xFract="0.80813299"
                           y3="3.08187"
                           yFract="0.68713212"
                           z3="11.71607"
                           zFract="0.53009048"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.97497"
                           xFract="0.73092652"
                           y3="3.81956"
                           yFract="0.85160709"
                           z3="11.73324"
                           zFract="0.52959753"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06914"
                           xFract="0.13859137"
                           y3="0.61321"
                           yFract="0.13672098"
                           z3="5.42436"
                           zFract="0.25164721"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37086"
                           xFract="0.14132347"
                           y3="2.85455"
                           yFract="0.63644897"
                           z3="5.50698"
                           zFract="0.24804329"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66092"
                           xFract="0.63831281"
                           y3="0.62532"
                           yFract="0.13942102"
                           z3="5.50696"
                           zFract="0.24804293"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9437"
                           xFract="0.63864159"
                           y3="2.85533"
                           yFract="0.63662288"
                           z3="5.66282"
                           zFract="0.24796582"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21916"
                           xFract="0.28671299"
                           y3="1.2814"
                           yFract="0.28570027"
                           z3="7.57515"
                           zFract="0.34862173"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52427"
                           xFract="0.28659646"
                           y3="3.55429"
                           yFract="0.79246263"
                           z3="7.7349"
                           zFract="0.34859199"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84083"
                           xFract="0.79359354"
                           y3="1.28108"
                           yFract="0.28562892"
                           z3="7.73394"
                           zFract="0.34854429"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11861"
                           xFract="0.78991368"
                           y3="3.53848"
                           yFract="0.78893764"
                           z3="7.76565"
                           zFract="0.34258224"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41787"
                           xFract="0.44124357"
                           y3="1.97664"
                           yFract="0.44071062"
                           z3="9.56322"
                           zFract="0.43773839"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.95748"
                           xFract="0.80909153"
                           y3="3.08532"
                           yFract="0.68790133"
                           z3="11.7119"
                           zFract="0.52986808"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.98333"
                           xFract="0.73225399"
                           y3="3.82216"
                           yFract="0.85218679"
                           z3="11.72925"
                           zFract="0.52938093"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.0695"
                           xFract="0.13866985"
                           y3="0.61313"
                           yFract="0.13670314"
                           z3="5.42433"
                           zFract="0.25164489"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37092"
                           xFract="0.14134617"
                           y3="2.85445"
                           yFract="0.63642667"
                           z3="5.50718"
                           zFract="0.24805272"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66107"
                           xFract="0.63834958"
                           y3="0.62525"
                           yFract="0.13940541"
                           z3="5.50671"
                           zFract="0.24803082"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94353"
                           xFract="0.63862427"
                           y3="2.85519"
                           yFract="0.63659166"
                           z3="5.66265"
                           zFract="0.24795853"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21958"
                           xFract="0.2867742"
                           y3="1.28158"
                           yFract="0.2857404"
                           z3="7.57511"
                           zFract="0.34861833"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52438"
                           xFract="0.28656331"
                           y3="3.55478"
                           yFract="0.79257188"
                           z3="7.73506"
                           zFract="0.3485984"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84131"
                           xFract="0.79366746"
                           y3="1.28125"
                           yFract="0.28566683"
                           z3="7.73351"
                           zFract="0.34852234"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11893"
                           xFract="0.78997666"
                           y3="3.53847"
                           yFract="0.78893541"
                           z3="7.76584"
                           zFract="0.34259029"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.4183"
                           xFract="0.44132781"
                           y3="1.97663"
                           yFract="0.44070839"
                           z3="9.56388"
                           zFract="0.43776829"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.95527"
                           xFract="0.80872869"
                           y3="3.08474"
                           yFract="0.68777201"
                           z3="11.71323"
                           zFract="0.52993814"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.98064"
                           xFract="0.73188498"
                           y3="3.8208"
                           yFract="0.85188356"
                           z3="11.73049"
                           zFract="0.52944943"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06978"
                           xFract="0.13873176"
                           y3="0.61306"
                           yFract="0.13668754"
                           z3="5.4243"
                           zFract="0.25164278"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37097"
                           xFract="0.14136472"
                           y3="2.85437"
                           yFract="0.63640884"
                           z3="5.50733"
                           zFract="0.24805978"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66119"
                           xFract="0.63837944"
                           y3="0.62519"
                           yFract="0.13939203"
                           z3="5.50652"
                           zFract="0.24802162"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94341"
                           xFract="0.63861218"
                           y3="2.85509"
                           yFract="0.63656937"
                           z3="5.66252"
                           zFract="0.24795291"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21991"
                           xFract="0.28682356"
                           y3="1.28171"
                           yFract="0.28576939"
                           z3="7.57507"
                           zFract="0.34861527"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52446"
                           xFract="0.28653546"
                           y3="3.55517"
                           yFract="0.79265884"
                           z3="7.73519"
                           zFract="0.34860364"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84168"
                           xFract="0.79372344"
                           y3="1.28139"
                           yFract="0.28569804"
                           z3="7.73317"
                           zFract="0.34850501"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11918"
                           xFract="0.7900261"
                           y3="3.53846"
                           yFract="0.78893318"
                           z3="7.76599"
                           zFract="0.34259666"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41864"
                           xFract="0.44139465"
                           y3="1.97662"
                           yFract="0.44070616"
                           z3="9.56439"
                           zFract="0.43779137"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.95357"
                           xFract="0.80844889"
                           y3="3.0843"
                           yFract="0.68767391"
                           z3="11.71425"
                           zFract="0.52999187"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.97856"
                           xFract="0.73160058"
                           y3="3.81974"
                           yFract="0.85164722"
                           z3="11.73144"
                           zFract="0.529502"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.0699"
                           xFract="0.13875496"
                           y3="0.61306"
                           yFract="0.13668754"
                           z3="5.42428"
                           zFract="0.25164149"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3710"
                           xFract="0.14137719"
                           y3="2.85431"
                           yFract="0.63639546"
                           z3="5.50732"
                           zFract="0.24805932"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66108"
                           xFract="0.63834152"
                           y3="0.62534"
                           yFract="0.13942548"
                           z3="5.50636"
                           zFract="0.24801414"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9430"
                           xFract="0.63854291"
                           y3="2.8550"
                           yFract="0.6365493"
                           z3="5.66248"
                           zFract="0.24795236"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22022"
                           xFract="0.28687683"
                           y3="1.28177"
                           yFract="0.28578277"
                           z3="7.57511"
                           zFract="0.34861616"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52461"
                           xFract="0.28656113"
                           y3="3.5552"
                           yFract="0.79266553"
                           z3="7.7352"
                           zFract="0.34860363"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84167"
                           xFract="0.79370485"
                           y3="1.28154"
                           yFract="0.28573149"
                           z3="7.73302"
                           zFract="0.34849772"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11922"
                           xFract="0.79004272"
                           y3="3.53838"
                           yFract="0.78891535"
                           z3="7.76613"
                           zFract="0.34260328"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41888"
                           xFract="0.44144883"
                           y3="1.97655"
                           yFract="0.44069055"
                           z3="9.56466"
                           zFract="0.43780353"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.95252"
                           xFract="0.80830254"
                           y3="3.08379"
                           yFract="0.6875602"
                           z3="11.71484"
                           zFract="0.53002357"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.9773"
                           xFract="0.7314003"
                           y3="3.81935"
                           yFract="0.85156027"
                           z3="11.73199"
                           zFract="0.52953222"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.07025"
                           xFract="0.13882373"
                           y3="0.61305"
                           yFract="0.13668531"
                           z3="5.42422"
                           zFract="0.25163767"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37106"
                           xFract="0.14140878"
                           y3="2.85413"
                           yFract="0.63635533"
                           z3="5.5073"
                           zFract="0.24805851"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66078"
                           xFract="0.63823465"
                           y3="0.62578"
                           yFract="0.13952358"
                           z3="5.50588"
                           zFract="0.24799164"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9418"
                           xFract="0.63834312"
                           y3="2.85471"
                           yFract="0.63648464"
                           z3="5.66236"
                           zFract="0.24795065"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22112"
                           xFract="0.28703194"
                           y3="1.28194"
                           yFract="0.28582067"
                           z3="7.57525"
                           zFract="0.34861989"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52507"
                           xFract="0.28664117"
                           y3="3.55528"
                           yFract="0.79268336"
                           z3="7.73524"
                           zFract="0.34860406"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84163"
                           xFract="0.79364491"
                           y3="1.28201"
                           yFract="0.28583628"
                           z3="7.73257"
                           zFract="0.34847583"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11931"
                           xFract="0.79008566"
                           y3="3.53815"
                           yFract="0.78886407"
                           z3="7.76658"
                           zFract="0.34262462"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41961"
                           xFract="0.4416155"
                           y3="1.97632"
                           yFract="0.44063927"
                           z3="9.56548"
                           zFract="0.43784047"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.94937"
                           xFract="0.80786237"
                           y3="3.08227"
                           yFract="0.6872213"
                           z3="11.7166"
                           zFract="0.53011818"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.97355"
                           xFract="0.73080637"
                           y3="3.81817"
                           yFract="0.85129718"
                           z3="11.73363"
                           zFract="0.52962233"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.07095"
                           xFract="0.13896017"
                           y3="0.61304"
                           yFract="0.13668308"
                           z3="5.4241"
                           zFract="0.25163001"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37119"
                           xFract="0.14147389"
                           y3="2.85377"
                           yFract="0.63627506"
                           z3="5.50724"
                           zFract="0.2480559"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66016"
                           xFract="0.63801705"
                           y3="0.62666"
                           yFract="0.13971978"
                           z3="5.50493"
                           zFract="0.24794717"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93938"
                           xFract="0.63793857"
                           y3="2.85414"
                           yFract="0.63635756"
                           z3="5.66211"
                           zFract="0.2479468"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22294"
                           xFract="0.28734493"
                           y3="1.28229"
                           yFract="0.28589871"
                           z3="7.57551"
                           zFract="0.34862631"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52599"
                           xFract="0.28680126"
                           y3="3.55544"
                           yFract="0.79271904"
                           z3="7.73533"
                           zFract="0.34860538"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84154"
                           xFract="0.79352312"
                           y3="1.28295"
                           yFract="0.28604586"
                           z3="7.73168"
                           zFract="0.34843256"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1195"
                           xFract="0.79017459"
                           y3="3.53768"
                           yFract="0.78875928"
                           z3="7.76747"
                           zFract="0.34266682"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42107"
                           xFract="0.44194885"
                           y3="1.97586"
                           yFract="0.44053671"
                           z3="9.56711"
                           zFract="0.43791388"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.94308"
                           xFract="0.80698285"
                           y3="3.07924"
                           yFract="0.68654573"
                           z3="11.72012"
                           zFract="0.53030736"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.96604"
                           xFract="0.72961769"
                           y3="3.8158"
                           yFract="0.85076876"
                           z3="11.73691"
                           zFract="0.52980261"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.07065"
                           xFract="0.13890106"
                           y3="0.61305"
                           yFract="0.13668531"
                           z3="5.42415"
                           zFract="0.25163322"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37113"
                           xFract="0.14144452"
                           y3="2.85393"
                           yFract="0.63631073"
                           z3="5.50727"
                           zFract="0.24805722"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66043"
                           xFract="0.63811146"
                           y3="0.62628"
                           yFract="0.13963506"
                           z3="5.50534"
                           zFract="0.24796635"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94042"
                           xFract="0.63811187"
                           y3="2.85439"
                           yFract="0.6364133"
                           z3="5.66222"
                           zFract="0.24794857"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22216"
                           xFract="0.28721079"
                           y3="1.28214"
                           yFract="0.28586526"
                           z3="7.57539"
                           zFract="0.34862315"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52559"
                           xFract="0.28673171"
                           y3="3.55537"
                           yFract="0.79270343"
                           z3="7.73529"
                           zFract="0.34860476"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84158"
                           xFract="0.79357638"
                           y3="1.28254"
                           yFract="0.28595444"
                           z3="7.73206"
                           zFract="0.34845104"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11942"
                           xFract="0.79013691"
                           y3="3.53788"
                           yFract="0.78880387"
                           z3="7.76709"
                           zFract="0.3426488"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42044"
                           xFract="0.44180484"
                           y3="1.97606"
                           yFract="0.4405813"
                           z3="9.56641"
                           zFract="0.43788235"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.94579"
                           xFract="0.80736128"
                           y3="3.08055"
                           yFract="0.68683781"
                           z3="11.7186"
                           zFract="0.53022568"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.96927"
                           xFract="0.73012886"
                           y3="3.81682"
                           yFract="0.85099618"
                           z3="11.7355"
                           zFract="0.52972511"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.0705"
                           xFract="0.13885541"
                           y3="0.6132"
                           yFract="0.13671875"
                           z3="5.42416"
                           zFract="0.25163387"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37069"
                           xFract="0.14134169"
                           y3="2.85409"
                           yFract="0.63634641"
                           z3="5.50713"
                           zFract="0.24805162"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66005"
                           xFract="0.63803688"
                           y3="0.62629"
                           yFract="0.13963729"
                           z3="5.50525"
                           zFract="0.24796319"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93973"
                           xFract="0.63798291"
                           y3="2.85435"
                           yFract="0.63640438"
                           z3="5.66239"
                           zFract="0.24795864"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22274"
                           xFract="0.28731848"
                           y3="1.28218"
                           yFract="0.28587418"
                           z3="7.57567"
                           zFract="0.34863461"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52589"
                           xFract="0.28681525"
                           y3="3.55514"
                           yFract="0.79265215"
                           z3="7.73536"
                           zFract="0.34860758"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84135"
                           xFract="0.79350748"
                           y3="1.28276"
                           yFract="0.2860035"
                           z3="7.73204"
                           zFract="0.34845039"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11935"
                           xFract="0.79013449"
                           y3="3.53778"
                           yFract="0.78878157"
                           z3="7.76709"
                           zFract="0.34264917"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42091"
                           xFract="0.44192791"
                           y3="1.97577"
                           yFract="0.44051664"
                           z3="9.56653"
                           zFract="0.43788714"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.94367"
                           xFract="0.80701139"
                           y3="3.08001"
                           yFract="0.68671741"
                           z3="11.71974"
                           zFract="0.53028645"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.96671"
                           xFract="0.72978054"
                           y3="3.8155"
                           yFract="0.85070188"
                           z3="11.73652"
                           zFract="0.52978279"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.07043"
                           xFract="0.13883521"
                           y3="0.61326"
                           yFract="0.13673213"
                           z3="5.42416"
                           zFract="0.25163397"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37048"
                           xFract="0.14129332"
                           y3="2.85416"
                           yFract="0.63636201"
                           z3="5.50707"
                           zFract="0.24804928"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65987"
                           xFract="0.63800208"
                           y3="0.62629"
                           yFract="0.13963729"
                           z3="5.5052"
                           zFract="0.24796135"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93942"
                           xFract="0.6379252"
                           y3="2.85433"
                           yFract="0.63639992"
                           z3="5.66247"
                           zFract="0.24796334"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2230"
                           xFract="0.28736652"
                           y3="1.2822"
                           yFract="0.28587864"
                           z3="7.5758"
                           zFract="0.34863996"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52602"
                           xFract="0.2868526"
                           y3="3.55503"
                           yFract="0.79262762"
                           z3="7.73538"
                           zFract="0.34860833"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84124"
                           xFract="0.79347511"
                           y3="1.28286"
                           yFract="0.28602579"
                           z3="7.73202"
                           zFract="0.3484496"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11931"
                           xFract="0.79013231"
                           y3="3.53773"
                           yFract="0.78877042"
                           z3="7.7671"
                           zFract="0.34264984"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42113"
                           xFract="0.44198489"
                           y3="1.97564"
                           yFract="0.44048766"
                           z3="9.56659"
                           zFract="0.43788955"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.94271"
                           xFract="0.80685245"
                           y3="3.07977"
                           yFract="0.6866639"
                           z3="11.72026"
                           zFract="0.53031414"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.96556"
                           xFract="0.72962485"
                           y3="3.8149"
                           yFract="0.8505681"
                           z3="11.73698"
                           zFract="0.5298088"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.07023"
                           xFract="0.13878211"
                           y3="0.61339"
                           yFract="0.13676111"
                           z3="5.4242"
                           zFract="0.25163622"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3701"
                           xFract="0.14120097"
                           y3="2.85433"
                           yFract="0.63639992"
                           z3="5.50697"
                           zFract="0.24804538"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65962"
                           xFract="0.63796263"
                           y3="0.62621"
                           yFract="0.13961945"
                           z3="5.50522"
                           zFract="0.24796315"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93909"
                           xFract="0.63785918"
                           y3="2.85435"
                           yFract="0.63640438"
                           z3="5.66261"
                           zFract="0.24797086"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22327"
                           xFract="0.28741983"
                           y3="1.28219"
                           yFract="0.28587641"
                           z3="7.57598"
                           zFract="0.34864768"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52615"
                           xFract="0.28689661"
                           y3="3.55486"
                           yFract="0.79258972"
                           z3="7.73542"
                           zFract="0.34861013"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84111"
                           xFract="0.79344443"
                           y3="1.28291"
                           yFract="0.28603694"
                           z3="7.73209"
                           zFract="0.34845319"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11925"
                           xFract="0.79012515"
                           y3="3.53769"
                           yFract="0.7887615"
                           z3="7.76702"
                           zFract="0.34264631"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42137"
                           xFract="0.44205239"
                           y3="1.97545"
                           yFract="0.44044529"
                           z3="9.56656"
                           zFract="0.43788776"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.94148"
                           xFract="0.80668463"
                           y3="3.07914"
                           yFract="0.68652344"
                           z3="11.72089"
                           zFract="0.53034845"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.9641"
                           xFract="0.72939034"
                           y3="3.81447"
                           yFract="0.85047223"
                           z3="11.73755"
                           zFract="0.52984061"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06961"
                           xFract="0.13861893"
                           y3="0.61378"
                           yFract="0.13684807"
                           z3="5.42431"
                           zFract="0.25164254"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36896"
                           xFract="0.14092615"
                           y3="2.85482"
                           yFract="0.63650917"
                           z3="5.50668"
                           zFract="0.24803418"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65884"
                           xFract="0.63783849"
                           y3="0.62597"
                           yFract="0.13956594"
                           z3="5.50527"
                           zFract="0.24796816"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93811"
                           xFract="0.63766417"
                           y3="2.8544"
                           yFract="0.63641553"
                           z3="5.66303"
                           zFract="0.24799341"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22407"
                           xFract="0.28757672"
                           y3="1.28217"
                           yFract="0.28587195"
                           z3="7.57654"
                           zFract="0.34867181"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52654"
                           xFract="0.28702865"
                           y3="3.55435"
                           yFract="0.79247601"
                           z3="7.73554"
                           zFract="0.34861551"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84072"
                           xFract="0.79335237"
                           y3="1.28306"
                           yFract="0.28607038"
                           z3="7.73227"
                           zFract="0.34846256"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11907"
                           xFract="0.79010479"
                           y3="3.53756"
                           yFract="0.78873252"
                           z3="7.76679"
                           zFract="0.3426362"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42209"
                           xFract="0.44225489"
                           y3="1.97488"
                           yFract="0.44031821"
                           z3="9.56649"
                           zFract="0.43788334"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.93779"
                           xFract="0.80618115"
                           y3="3.07725"
                           yFract="0.68610204"
                           z3="11.72278"
                           zFract="0.53045136"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.95975"
                           xFract="0.72869263"
                           y3="3.81318"
                           yFract="0.85018461"
                           z3="11.73926"
                           zFract="0.52993594"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06838"
                           xFract="0.13829561"
                           y3="0.61455"
                           yFract="0.13701975"
                           z3="5.42453"
                           zFract="0.25165518"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36667"
                           xFract="0.14037348"
                           y3="2.85581"
                           yFract="0.6367299"
                           z3="5.50609"
                           zFract="0.24801132"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65729"
                           xFract="0.63759325"
                           y3="0.62548"
                           yFract="0.13945669"
                           z3="5.50537"
                           zFract="0.24797817"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93615"
                           xFract="0.63727303"
                           y3="2.85451"
                           yFract="0.63644005"
                           z3="5.66387"
                           zFract="0.24803848"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22566"
                           xFract="0.28788855"
                           y3="1.28213"
                           yFract="0.28586303"
                           z3="7.57765"
                           zFract="0.34871963"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52733"
                           xFract="0.28729356"
                           y3="3.55334"
                           yFract="0.79225082"
                           z3="7.73578"
                           zFract="0.34862624"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83993"
                           xFract="0.79316521"
                           y3="1.28337"
                           yFract="0.2861395"
                           z3="7.73264"
                           zFract="0.34848176"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11872"
                           xFract="0.79006711"
                           y3="3.53729"
                           yFract="0.78867232"
                           z3="7.76632"
                           zFract="0.3426155"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42353"
                           xFract="0.442661"
                           y3="1.97373"
                           yFract="0.4400618"
                           z3="9.56635"
                           zFract="0.4378745"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.93043"
                           xFract="0.80517806"
                           y3="3.07347"
                           yFract="0.68525926"
                           z3="11.72656"
                           zFract="0.53065714"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.95103"
                           xFract="0.72729445"
                           y3="3.81059"
                           yFract="0.84960715"
                           z3="11.74267"
                           zFract="0.53012621"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a6 a7" 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"/>
                     <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 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.0692"
                           xFract="0.13851079"
                           y3="0.61404"
                           yFract="0.13690604"
                           z3="5.42438"
                           zFract="0.25164659"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36819"
                           xFract="0.14074064"
                           y3="2.85515"
                           yFract="0.63658274"
                           z3="5.50648"
                           zFract="0.24802642"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65832"
                           xFract="0.63775684"
                           y3="0.6258"
                           yFract="0.13952804"
                           z3="5.5053"
                           zFract="0.24797136"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93746"
                           xFract="0.63753406"
                           y3="2.85444"
                           yFract="0.63642444"
                           z3="5.66331"
                           zFract="0.24800842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2246"
                           xFract="0.28768029"
                           y3="1.28216"
                           yFract="0.28586972"
                           z3="7.57691"
                           zFract="0.34868774"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5268"
                           xFract="0.28711668"
                           y3="3.55401"
                           yFract="0.7924002"
                           z3="7.73562"
                           zFract="0.3486191"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84045"
                           xFract="0.79328795"
                           y3="1.28317"
                           yFract="0.28609491"
                           z3="7.73239"
                           zFract="0.34846881"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11895"
                           xFract="0.79009158"
                           y3="3.53747"
                           yFract="0.78871245"
                           z3="7.76663"
                           zFract="0.34262915"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42257"
                           xFract="0.44238989"
                           y3="1.9745"
                           yFract="0.44023348"
                           z3="9.56644"
                           zFract="0.43788023"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.93533"
                           xFract="0.80584661"
                           y3="3.07598"
                           yFract="0.68581889"
                           z3="11.72404"
                           zFract="0.53051999"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.95683"
                           xFract="0.72822473"
                           y3="3.81231"
                           yFract="0.84999064"
                           z3="11.7404"
                           zFract="0.52999957"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06866"
                           xFract="0.13837973"
                           y3="0.61428"
                           yFract="0.13695955"
                           z3="5.42459"
                           zFract="0.25165765"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36755"
                           xFract="0.14058692"
                           y3="2.85542"
                           yFract="0.63664294"
                           z3="5.50638"
                           zFract="0.2480231"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6579"
                           xFract="0.63769008"
                           y3="0.62567"
                           yFract="0.13949905"
                           z3="5.50542"
                           zFract="0.24797845"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93708"
                           xFract="0.63745282"
                           y3="2.85451"
                           yFract="0.63644005"
                           z3="5.66342"
                           zFract="0.24801458"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22455"
                           xFract="0.28768062"
                           y3="1.28207"
                           yFract="0.28584965"
                           z3="7.57702"
                           zFract="0.34869323"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52679"
                           xFract="0.2871203"
                           y3="3.55396"
                           yFract="0.79238906"
                           z3="7.73558"
                           zFract="0.34861733"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84053"
                           xFract="0.79333119"
                           y3="1.28292"
                           yFract="0.28603917"
                           z3="7.7326"
                           zFract="0.3484789"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11892"
                           xFract="0.79009134"
                           y3="3.53742"
                           yFract="0.78870131"
                           z3="7.76647"
                           zFract="0.34262178"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42285"
                           xFract="0.44247845"
                           y3="1.97419"
                           yFract="0.44016437"
                           z3="9.56638"
                           zFract="0.43787711"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.93352"
                           xFract="0.80557109"
                           y3="3.07531"
                           yFract="0.6856695"
                           z3="11.72495"
                           zFract="0.53056924"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.95468"
                           xFract="0.72791236"
                           y3="3.81138"
                           yFract="0.84978328"
                           z3="11.7412"
                           zFract="0.53004505"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06706"
                           xFract="0.13798933"
                           y3="0.61501"
                           yFract="0.13712231"
                           z3="5.42521"
                           zFract="0.25169028"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3656"
                           xFract="0.1401233"
                           y3="2.8562"
                           yFract="0.63681685"
                           z3="5.50608"
                           zFract="0.24801328"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65662"
                           xFract="0.63748927"
                           y3="0.62525"
                           yFract="0.13940541"
                           z3="5.50578"
                           zFract="0.24799981"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93595"
                           xFract="0.63721104"
                           y3="2.85472"
                           yFract="0.63648687"
                           z3="5.66376"
                           zFract="0.24803352"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2244"
                           xFract="0.28767939"
                           y3="1.28182"
                           yFract="0.28579391"
                           z3="7.57737"
                           zFract="0.34871058"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52675"
                           xFract="0.28713256"
                           y3="3.55378"
                           yFract="0.79234892"
                           z3="7.73546"
                           zFract="0.34861209"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84078"
                           xFract="0.79346059"
                           y3="1.28219"
                           yFract="0.28587641"
                           z3="7.7332"
                           zFract="0.34850769"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11883"
                           xFract="0.79009171"
                           y3="3.53726"
                           yFract="0.78866563"
                           z3="7.76597"
                           zFract="0.34259873"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.4237"
                           xFract="0.44274385"
                           y3="1.97328"
                           yFract="0.43996147"
                           z3="9.56618"
                           zFract="0.43786675"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.92809"
                           xFract="0.80474566"
                           y3="3.07329"
                           yFract="0.68521912"
                           z3="11.72768"
                           zFract="0.530717"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.94821"
                           xFract="0.72697361"
                           y3="3.80857"
                           yFract="0.84915677"
                           z3="11.74359"
                           zFract="0.5301811"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06645"
                           xFract="0.13784475"
                           y3="0.61525"
                           yFract="0.13717582"
                           z3="5.42544"
                           zFract="0.25170248"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36506"
                           xFract="0.14000002"
                           y3="2.85637"
                           yFract="0.63685476"
                           z3="5.5060"
                           zFract="0.24801078"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65618"
                           xFract="0.6374042"
                           y3="0.62525"
                           yFract="0.13940541"
                           z3="5.50589"
                           zFract="0.24800627"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93554"
                           xFract="0.63712511"
                           y3="2.85478"
                           yFract="0.63650025"
                           z3="5.66377"
                           zFract="0.24803508"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22407"
                           xFract="0.28762892"
                           y3="1.2817"
                           yFract="0.28576716"
                           z3="7.57736"
                           zFract="0.34871126"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52659"
                           xFract="0.28709829"
                           y3="3.55381"
                           yFract="0.79235561"
                           z3="7.73537"
                           zFract="0.34860825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84098"
                           xFract="0.79354479"
                           y3="1.28178"
                           yFract="0.285785"
                           z3="7.73347"
                           zFract="0.34852052"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1188"
                           xFract="0.79009368"
                           y3="3.53719"
                           yFract="0.78865002"
                           z3="7.76585"
                           zFract="0.34259328"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42393"
                           xFract="0.44282274"
                           y3="1.97297"
                           yFract="0.43989236"
                           z3="9.56612"
                           zFract="0.43786377"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.9262"
                           xFract="0.80450355"
                           y3="3.07218"
                           yFract="0.68497164"
                           z3="11.72859"
                           zFract="0.53076721"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.94599"
                           xFract="0.7266055"
                           y3="3.80802"
                           yFract="0.84903414"
                           z3="11.7444"
                           zFract="0.53022661"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06564"
                           xFract="0.13765261"
                           y3="0.61557"
                           yFract="0.13724716"
                           z3="5.42575"
                           zFract="0.2517189"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36434"
                           xFract="0.1398375"
                           y3="2.85658"
                           yFract="0.63690158"
                           z3="5.50589"
                           zFract="0.24800732"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65559"
                           xFract="0.63729125"
                           y3="0.62524"
                           yFract="0.13940318"
                           z3="5.50604"
                           zFract="0.24801506"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9350"
                           xFract="0.63701294"
                           y3="2.85485"
                           yFract="0.63651586"
                           z3="5.66379"
                           zFract="0.24803746"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22362"
                           xFract="0.28755969"
                           y3="1.28154"
                           yFract="0.28573149"
                           z3="7.57734"
                           zFract="0.34871188"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52638"
                           xFract="0.28705214"
                           y3="3.55386"
                           yFract="0.79236676"
                           z3="7.73525"
                           zFract="0.34860312"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84125"
                           xFract="0.79365586"
                           y3="1.28125"
                           yFract="0.28566683"
                           z3="7.73383"
                           zFract="0.3485376"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11876"
                           xFract="0.79009706"
                           y3="3.53709"
                           yFract="0.78862773"
                           z3="7.7657"
                           zFract="0.34258649"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42423"
                           xFract="0.44292517"
                           y3="1.97257"
                           yFract="0.43980317"
                           z3="9.56604"
                           zFract="0.4378598"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.9237"
                           xFract="0.8041846"
                           y3="3.0707"
                           yFract="0.68464166"
                           z3="11.7298"
                           zFract="0.53083395"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.94305"
                           xFract="0.7261193"
                           y3="3.80728"
                           yFract="0.84886915"
                           z3="11.74547"
                           zFract="0.53028678"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06512"
                           xFract="0.13753542"
                           y3="0.61572"
                           yFract="0.13728061"
                           z3="5.42589"
                           zFract="0.25172675"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36411"
                           xFract="0.13979637"
                           y3="2.85655"
                           yFract="0.63689489"
                           z3="5.50587"
                           zFract="0.24800709"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65519"
                           xFract="0.63718837"
                           y3="0.62547"
                           yFract="0.13945446"
                           z3="5.50609"
                           zFract="0.24801819"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93459"
                           xFract="0.63693145"
                           y3="2.85487"
                           yFract="0.63652032"
                           z3="5.66366"
                           zFract="0.24803248"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22308"
                           xFract="0.28746862"
                           y3="1.28142"
                           yFract="0.28570473"
                           z3="7.57721"
                           zFract="0.34870751"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52609"
                           xFract="0.28699052"
                           y3="3.55391"
                           yFract="0.79237791"
                           z3="7.73515"
                           zFract="0.34859916"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84144"
                           xFract="0.79374479"
                           y3="1.28078"
                           yFract="0.28556204"
                           z3="7.73413"
                           zFract="0.34855198"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11869"
                           xFract="0.79009463"
                           y3="3.53699"
                           yFract="0.78860543"
                           z3="7.76571"
                           zFract="0.34258733"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42433"
                           xFract="0.44296782"
                           y3="1.97236"
                           yFract="0.43975635"
                           z3="9.56597"
                           zFract="0.43785656"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.92202"
                           xFract="0.803932"
                           y3="3.07005"
                           yFract="0.68449674"
                           z3="11.7306"
                           zFract="0.5308776"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.94107"
                           xFract="0.72583314"
                           y3="3.80641"
                           yFract="0.84867517"
                           z3="11.74616"
                           zFract="0.53032648"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06392"
                           xFract="0.13726566"
                           y3="0.61606"
                           yFract="0.13735641"
                           z3="5.4262"
                           zFract="0.25174427"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36357"
                           xFract="0.13970086"
                           y3="2.85647"
                           yFract="0.63687705"
                           z3="5.50581"
                           zFract="0.24800596"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65426"
                           xFract="0.6369486"
                           y3="0.62601"
                           yFract="0.13957486"
                           z3="5.50621"
                           zFract="0.24802563"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93365"
                           xFract="0.63674417"
                           y3="2.85492"
                           yFract="0.63653146"
                           z3="5.66337"
                           zFract="0.24802144"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22181"
                           xFract="0.28725419"
                           y3="1.28114"
                           yFract="0.2856423"
                           z3="7.57691"
                           zFract="0.3486975"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52542"
                           xFract="0.28684878"
                           y3="3.55402"
                           yFract="0.79240243"
                           z3="7.73491"
                           zFract="0.34858959"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84188"
                           xFract="0.79394869"
                           y3="1.27971"
                           yFract="0.28532347"
                           z3="7.73483"
                           zFract="0.34858551"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11851"
                           xFract="0.79008648"
                           y3="3.53675"
                           yFract="0.78855192"
                           z3="7.76574"
                           zFract="0.34258966"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42458"
                           xFract="0.44307057"
                           y3="1.97187"
                           yFract="0.4396471"
                           z3="9.56581"
                           zFract="0.43784912"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.91816"
                           xFract="0.80335012"
                           y3="3.06857"
                           yFract="0.68416676"
                           z3="11.73244"
                           zFract="0.53097797"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.9365"
                           xFract="0.72517175"
                           y3="3.80441"
                           yFract="0.84822926"
                           z3="11.74773"
                           zFract="0.53041703"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06367"
                           xFract="0.13722066"
                           y3="0.61603"
                           yFract="0.13734973"
                           z3="5.42608"
                           zFract="0.25173938"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3637"
                           xFract="0.13975042"
                           y3="2.85625"
                           yFract="0.636828"
                           z3="5.50582"
                           zFract="0.24800642"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65401"
                           xFract="0.63685918"
                           y3="0.62638"
                           yFract="0.13965736"
                           z3="5.50619"
                           zFract="0.24802479"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93335"
                           xFract="0.63668173"
                           y3="2.85496"
                           yFract="0.63654038"
                           z3="5.66319"
                           zFract="0.24801375"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22134"
                           xFract="0.2871711"
                           y3="1.28107"
                           yFract="0.28562669"
                           z3="7.57681"
                           zFract="0.34869426"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52508"
                           xFract="0.28680637"
                           y3="3.55381"
                           yFract="0.79235561"
                           z3="7.73488"
                           zFract="0.34858951"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84168"
                           xFract="0.79393779"
                           y3="1.27946"
                           yFract="0.28526773"
                           z3="7.73512"
                           zFract="0.34860017"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11825"
                           xFract="0.79004955"
                           y3="3.53663"
                           yFract="0.78852517"
                           z3="7.76584"
                           zFract="0.34259533"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.4245"
                           xFract="0.44306399"
                           y3="1.97179"
                           yFract="0.43962926"
                           z3="9.56565"
                           zFract="0.43784194"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.91689"
                           xFract="0.80319011"
                           y3="3.0678"
                           yFract="0.68399508"
                           z3="11.7330"
                           zFract="0.53100932"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.93502"
                           xFract="0.72493004"
                           y3="3.80401"
                           yFract="0.84814007"
                           z3="11.7482"
                           zFract="0.53044413"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06327"
                           xFract="0.13714888"
                           y3="0.61598"
                           yFract="0.13733858"
                           z3="5.42589"
                           zFract="0.25173166"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3639"
                           xFract="0.13982685"
                           y3="2.85591"
                           yFract="0.63675219"
                           z3="5.50583"
                           zFract="0.24800688"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6536"
                           xFract="0.6367155"
                           y3="0.62696"
                           yFract="0.13978667"
                           z3="5.50617"
                           zFract="0.24802406"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93288"
                           xFract="0.6365842"
                           y3="2.85502"
                           yFract="0.63655376"
                           z3="5.66291"
                           zFract="0.2480018"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2206"
                           xFract="0.28704247"
                           y3="1.28094"
                           yFract="0.28559771"
                           z3="7.57664"
                           zFract="0.34868859"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52453"
                           xFract="0.28673669"
                           y3="3.55348"
                           yFract="0.79228203"
                           z3="7.73483"
                           zFract="0.34858929"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84136"
                           xFract="0.79392035"
                           y3="1.27906"
                           yFract="0.28517855"
                           z3="7.73561"
                           zFract="0.34862487"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11782"
                           xFract="0.78998752"
                           y3="3.53644"
                           yFract="0.78848281"
                           z3="7.76599"
                           zFract="0.34260396"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42438"
                           xFract="0.44305523"
                           y3="1.97166"
                           yFract="0.43960028"
                           z3="9.56538"
                           zFract="0.43782977"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.91485"
                           xFract="0.80293455"
                           y3="3.06655"
                           yFract="0.68371638"
                           z3="11.73389"
                           zFract="0.53105926"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.93264"
                           xFract="0.724541"
                           y3="3.80337"
                           yFract="0.84799738"
                           z3="11.74895"
                           zFract="0.53048743"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06314"
                           xFract="0.13713042"
                           y3="0.61592"
                           yFract="0.1373252"
                           z3="5.42577"
                           zFract="0.25172648"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3640"
                           xFract="0.13986173"
                           y3="2.85577"
                           yFract="0.63672098"
                           z3="5.50583"
                           zFract="0.24800683"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65347"
                           xFract="0.63666704"
                           y3="0.62717"
                           yFract="0.13983349"
                           z3="5.50615"
                           zFract="0.24802314"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93274"
                           xFract="0.63655269"
                           y3="2.85506"
                           yFract="0.63656268"
                           z3="5.66281"
                           zFract="0.24799743"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2203"
                           xFract="0.28699114"
                           y3="1.28088"
                           yFract="0.28558433"
                           z3="7.57658"
                           zFract="0.34868673"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52428"
                           xFract="0.28671057"
                           y3="3.55328"
                           yFract="0.79223744"
                           z3="7.73482"
                           zFract="0.34858987"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84112"
                           xFract="0.79388728"
                           y3="1.27894"
                           yFract="0.28515179"
                           z3="7.73579"
                           zFract="0.34863425"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11757"
                           xFract="0.78994918"
                           y3="3.53635"
                           yFract="0.78846274"
                           z3="7.76604"
                           zFract="0.34260719"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42426"
                           xFract="0.44303759"
                           y3="1.97161"
                           yFract="0.43958913"
                           z3="9.56527"
                           zFract="0.43782501"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.91402"
                           xFract="0.80280518"
                           y3="3.06627"
                           yFract="0.68365395"
                           z3="11.73425"
                           zFract="0.5310791"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.93165"
                           xFract="0.72440625"
                           y3="3.80286"
                           yFract="0.84788367"
                           z3="11.74924"
                           zFract="0.53050481"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06276"
                           xFract="0.13707583"
                           y3="0.61575"
                           yFract="0.1372873"
                           z3="5.42541"
                           zFract="0.25171088"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3643"
                           xFract="0.13996749"
                           y3="2.85534"
                           yFract="0.63662511"
                           z3="5.50584"
                           zFract="0.24800715"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65308"
                           xFract="0.63652056"
                           y3="0.62781"
                           yFract="0.13997619"
                           z3="5.50611"
                           zFract="0.24802131"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93233"
                           xFract="0.63645899"
                           y3="2.85519"
                           yFract="0.63659166"
                           z3="5.66252"
                           zFract="0.24798472"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21941"
                           xFract="0.28684018"
                           y3="1.28069"
                           yFract="0.28554197"
                           z3="7.5764"
                           zFract="0.34868113"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52353"
                           xFract="0.28663332"
                           y3="3.55267"
                           yFract="0.79210144"
                           z3="7.73479"
                           zFract="0.34859164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84038"
                           xFract="0.79378642"
                           y3="1.27856"
                           yFract="0.28506707"
                           z3="7.73635"
                           zFract="0.34866342"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11681"
                           xFract="0.78983002"
                           y3="3.5361"
                           yFract="0.788407"
                           z3="7.76617"
                           zFract="0.34261593"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42388"
                           xFract="0.44298189"
                           y3="1.97145"
                           yFract="0.43955346"
                           z3="9.56493"
                           zFract="0.43781035"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.91151"
                           xFract="0.80241322"
                           y3="3.06543"
                           yFract="0.68346666"
                           z3="11.73532"
                           zFract="0.53113819"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.92869"
                           xFract="0.72400281"
                           y3="3.80134"
                           yFract="0.84754477"
                           z3="11.7501"
                           zFract="0.53055644"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06269"
                           xFract="0.13707229"
                           y3="0.61566"
                           yFract="0.13726723"
                           z3="5.42531"
                           zFract="0.25170652"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36431"
                           xFract="0.13997609"
                           y3="2.85528"
                           yFract="0.63661173"
                           z3="5.50585"
                           zFract="0.2480077"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65304"
                           xFract="0.63651061"
                           y3="0.62783"
                           yFract="0.13998065"
                           z3="5.50612"
                           zFract="0.24802187"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93241"
                           xFract="0.63646668"
                           y3="2.85526"
                           yFract="0.63660727"
                           z3="5.66255"
                           zFract="0.24798579"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21914"
                           xFract="0.28680019"
                           y3="1.28058"
                           yFract="0.28551744"
                           z3="7.57634"
                           zFract="0.34867926"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52328"
                           xFract="0.28661053"
                           y3="3.55244"
                           yFract="0.79205016"
                           z3="7.73477"
                           zFract="0.3485918"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84001"
                           xFract="0.79372155"
                           y3="1.2785"
                           yFract="0.28505369"
                           z3="7.73643"
                           zFract="0.34866836"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11647"
                           xFract="0.78977206"
                           y3="3.53603"
                           yFract="0.78839139"
                           z3="7.76612"
                           zFract="0.34261467"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42365"
                           xFract="0.44294187"
                           y3="1.97141"
                           yFract="0.43954454"
                           z3="9.56491"
                           zFract="0.43781013"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.91077"
                           xFract="0.80231347"
                           y3="3.06504"
                           yFract="0.68337971"
                           z3="11.7356"
                           zFract="0.53115418"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.92782"
                           xFract="0.72387015"
                           y3="3.80102"
                           yFract="0.84747342"
                           z3="11.75032"
                           zFract="0.53056986"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06247"
                           xFract="0.13706086"
                           y3="0.61538"
                           yFract="0.1372048"
                           z3="5.42501"
                           zFract="0.25169348"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36431"
                           xFract="0.13999386"
                           y3="2.85512"
                           yFract="0.63657606"
                           z3="5.50586"
                           zFract="0.24800843"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65293"
                           xFract="0.6364849"
                           y3="0.62787"
                           yFract="0.13998957"
                           z3="5.50615"
                           zFract="0.24802353"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93266"
                           xFract="0.6364928"
                           y3="2.85546"
                           yFract="0.63665186"
                           z3="5.66261"
                           zFract="0.24798756"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21834"
                           xFract="0.28668107"
                           y3="1.28026"
                           yFract="0.2854461"
                           z3="7.57615"
                           zFract="0.34867315"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52253"
                           xFract="0.28653994"
                           y3="3.55177"
                           yFract="0.79190077"
                           z3="7.73472"
                           zFract="0.34859273"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83892"
                           xFract="0.79353192"
                           y3="1.27831"
                           yFract="0.28501133"
                           z3="7.73667"
                           zFract="0.34868314"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11545"
                           xFract="0.7895993"
                           y3="3.53581"
                           yFract="0.78834234"
                           z3="7.76595"
                           zFract="0.34260996"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42294"
                           xFract="0.44282015"
                           y3="1.97127"
                           yFract="0.43951332"
                           z3="9.56483"
                           zFract="0.43780864"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.90856"
                           xFract="0.80201504"
                           y3="3.06388"
                           yFract="0.68312108"
                           z3="11.73645"
                           zFract="0.53120257"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.92522"
                           xFract="0.72347411"
                           y3="3.80006"
                           yFract="0.84725938"
                           z3="11.75099"
                           zFract="0.53061055"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06203"
                           xFract="0.13703577"
                           y3="0.61484"
                           yFract="0.1370844"
                           z3="5.42443"
                           zFract="0.2516683"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36432"
                           xFract="0.14003244"
                           y3="2.85479"
                           yFract="0.63650248"
                           z3="5.50587"
                           zFract="0.24800943"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6527"
                           xFract="0.63643044"
                           y3="0.62796"
                           yFract="0.14000963"
                           z3="5.5062"
                           zFract="0.2480264"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93316"
                           xFract="0.63654282"
                           y3="2.85588"
                           yFract="0.63674551"
                           z3="5.66275"
                           zFract="0.24799202"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21673"
                           xFract="0.28643978"
                           y3="1.27963"
                           yFract="0.28530563"
                           z3="7.57577"
                           zFract="0.34866093"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52102"
                           xFract="0.28639906"
                           y3="3.55041"
                           yFract="0.79159755"
                           z3="7.73462"
                           zFract="0.34859464"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83673"
                           xFract="0.79314962"
                           y3="1.27794"
                           yFract="0.28492883"
                           z3="7.73714"
                           zFract="0.34871224"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11339"
                           xFract="0.78925102"
                           y3="3.53536"
                           yFract="0.78824201"
                           z3="7.7656"
                           zFract="0.34260016"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42154"
                           xFract="0.44257837"
                           y3="1.97101"
                           yFract="0.43945535"
                           z3="9.56468"
                           zFract="0.43780605"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.90413"
                           xFract="0.80141515"
                           y3="3.06157"
                           yFract="0.68260604"
                           z3="11.73814"
                           zFract="0.5312989"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.92002"
                           xFract="0.72268204"
                           y3="3.79814"
                           yFract="0.8468313"
                           z3="11.75234"
                           zFract="0.53069242"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06116"
                           xFract="0.13698863"
                           y3="0.61375"
                           yFract="0.13684138"
                           z3="5.42325"
                           zFract="0.251617"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36434"
                           xFract="0.14010961"
                           y3="2.85413"
                           yFract="0.63635533"
                           z3="5.50591"
                           zFract="0.24801236"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65224"
                           xFract="0.63632152"
                           y3="0.62814"
                           yFract="0.14004976"
                           z3="5.5063"
                           zFract="0.24803214"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93417"
                           xFract="0.63664701"
                           y3="2.8567"
                           yFract="0.63692833"
                           z3="5.66302"
                           zFract="0.24800046"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21352"
                           xFract="0.28596135"
                           y3="1.27835"
                           yFract="0.28502024"
                           z3="7.5750"
                           zFract="0.34863602"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51801"
                           xFract="0.28611923"
                           y3="3.54769"
                           yFract="0.7909911"
                           z3="7.73442"
                           zFract="0.34859844"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83235"
                           xFract="0.79238614"
                           y3="1.27719"
                           yFract="0.28476161"
                           z3="7.73809"
                           zFract="0.34877092"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10929"
                           xFract="0.78855721"
                           y3="3.53447"
                           yFract="0.78804358"
                           z3="7.76491"
                           zFract="0.34258094"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41874"
                           xFract="0.44209702"
                           y3="1.97047"
                           yFract="0.43933496"
                           z3="9.56437"
                           zFract="0.43780041"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.89528"
                           xFract="0.8002184"
                           y3="3.05694"
                           yFract="0.68157374"
                           z3="11.74153"
                           zFract="0.531492"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.90962"
                           xFract="0.72109901"
                           y3="3.79429"
                           yFract="0.84597291"
                           z3="11.75503"
                           zFract="0.53085569"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06178"
                           xFract="0.13702297"
                           y3="0.61452"
                           yFract="0.13701306"
                           z3="5.42408"
                           zFract="0.25165306"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36432"
                           xFract="0.14005354"
                           y3="2.8546"
                           yFract="0.63646012"
                           z3="5.50589"
                           zFract="0.24801069"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65256"
                           xFract="0.63639782"
                           y3="0.62801"
                           yFract="0.14002078"
                           z3="5.50623"
                           zFract="0.24802814"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93346"
                           xFract="0.63657416"
                           y3="2.85612"
                           yFract="0.63679902"
                           z3="5.66283"
                           zFract="0.24799452"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21579"
                           xFract="0.28630025"
                           y3="1.27925"
                           yFract="0.28522091"
                           z3="7.57554"
                           zFract="0.34865343"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52014"
                           xFract="0.28631778"
                           y3="3.54961"
                           yFract="0.79141918"
                           z3="7.73456"
                           zFract="0.34859569"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83544"
                           xFract="0.79292466"
                           y3="1.27772"
                           yFract="0.28487978"
                           z3="7.73742"
                           zFract="0.34872953"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11219"
                           xFract="0.7890479"
                           y3="3.5351"
                           yFract="0.78818404"
                           z3="7.7654"
                           zFract="0.34259463"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42072"
                           xFract="0.44243761"
                           y3="1.97085"
                           yFract="0.43941968"
                           z3="9.56458"
                           zFract="0.43780396"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.90153"
                           xFract="0.80106354"
                           y3="3.06021"
                           yFract="0.68230281"
                           z3="11.73914"
                           zFract="0.53135582"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.91697"
                           xFract="0.72221789"
                           y3="3.79701"
                           yFract="0.84657936"
                           z3="11.75313"
                           zFract="0.53074035"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <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"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" 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"/>
                     <bond atomRefs2="a7 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"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06166"
                           xFract="0.1370131"
                           y3="0.6144"
                           yFract="0.1369863"
                           z3="5.42406"
                           zFract="0.25165266"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36423"
                           xFract="0.14003836"
                           y3="2.85458"
                           yFract="0.63645566"
                           z3="5.5059"
                           zFract="0.24801145"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65259"
                           xFract="0.63641361"
                           y3="0.62792"
                           yFract="0.14000071"
                           z3="5.50625"
                           zFract="0.24802914"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93361"
                           xFract="0.63660094"
                           y3="2.85614"
                           yFract="0.63680347"
                           z3="5.66286"
                           zFract="0.24799547"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21529"
                           xFract="0.28622691"
                           y3="1.27904"
                           yFract="0.28517409"
                           z3="7.57543"
                           zFract="0.34865004"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51968"
                           xFract="0.2862544"
                           y3="3.54938"
                           yFract="0.7913679"
                           z3="7.7345"
                           zFract="0.34859457"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83495"
                           xFract="0.79284659"
                           y3="1.27757"
                           yFract="0.28484634"
                           z3="7.7374"
                           zFract="0.34873025"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11168"
                           xFract="0.78896152"
                           y3="3.53499"
                           yFract="0.78815951"
                           z3="7.76528"
                           zFract="0.34259062"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.42024"
                           xFract="0.4423537"
                           y3="1.97077"
                           yFract="0.43940184"
                           z3="9.56467"
                           zFract="0.43780973"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.90042"
                           xFract="0.80089226"
                           y3="3.05982"
                           yFract="0.68221586"
                           z3="11.73955"
                           zFract="0.531379"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.91565"
                           xFract="0.72204266"
                           y3="3.79629"
                           yFract="0.84641882"
                           z3="11.75344"
                           zFract="0.53075998"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06136"
                           xFract="0.13699064"
                           y3="0.61408"
                           yFract="0.13691495"
                           z3="5.4240"
                           zFract="0.25165123"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36399"
                           xFract="0.13999641"
                           y3="2.85454"
                           yFract="0.63644674"
                           z3="5.50592"
                           zFract="0.24801315"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65267"
                           xFract="0.63645574"
                           y3="0.62768"
                           yFract="0.1399472"
                           z3="5.5063"
                           zFract="0.24803167"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93399"
                           xFract="0.63666663"
                           y3="2.85621"
                           yFract="0.63681908"
                           z3="5.66294"
                           zFract="0.24799803"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21397"
                           xFract="0.28603391"
                           y3="1.27848"
                           yFract="0.28504923"
                           z3="7.57512"
                           zFract="0.34864017"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51846"
                           xFract="0.28608739"
                           y3="3.54876"
                           yFract="0.79122967"
                           z3="7.73433"
                           zFract="0.34859111"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83363"
                           xFract="0.79263582"
                           y3="1.27717"
                           yFract="0.28475715"
                           z3="7.73734"
                           zFract="0.3487319"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11031"
                           xFract="0.78872997"
                           y3="3.53469"
                           yFract="0.78809263"
                           z3="7.76495"
                           zFract="0.34257952"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41896"
                           xFract="0.44213067"
                           y3="1.97055"
                           yFract="0.43935279"
                           z3="9.56491"
                           zFract="0.4378251"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.89745"
                           xFract="0.80043246"
                           y3="3.05879"
                           yFract="0.68198621"
                           z3="11.74066"
                           zFract="0.53144163"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.91213"
                           xFract="0.72157316"
                           y3="3.79439"
                           yFract="0.8459952"
                           z3="11.75428"
                           zFract="0.53081292"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06122"
                           xFract="0.13697802"
                           y3="0.61395"
                           yFract="0.13688597"
                           z3="5.42417"
                           zFract="0.25165987"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36375"
                           xFract="0.13994668"
                           y3="2.85457"
                           yFract="0.63645343"
                           z3="5.50595"
                           zFract="0.24801521"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6528"
                           xFract="0.63650419"
                           y3="0.62747"
                           yFract="0.13990038"
                           z3="5.50631"
                           zFract="0.24803212"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93412"
                           xFract="0.6367062"
                           y3="2.85608"
                           yFract="0.6367901"
                           z3="5.66293"
                           zFract="0.2479974"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2132"
                           xFract="0.2859217"
                           y3="1.27815"
                           yFract="0.28497565"
                           z3="7.57498"
                           zFract="0.34863634"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51773"
                           xFract="0.28595959"
                           y3="3.54864"
                           yFract="0.79120291"
                           z3="7.73422"
                           zFract="0.34858823"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83304"
                           xFract="0.79255286"
                           y3="1.27689"
                           yFract="0.28469472"
                           z3="7.73709"
                           zFract="0.34872228"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10969"
                           xFract="0.78862455"
                           y3="3.53456"
                           yFract="0.78806364"
                           z3="7.76478"
                           zFract="0.34257351"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41813"
                           xFract="0.44198353"
                           y3="1.97043"
                           yFract="0.43932604"
                           z3="9.56515"
                           zFract="0.43783901"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.89592"
                           xFract="0.80023774"
                           y3="3.05788"
                           yFract="0.68178332"
                           z3="11.74119"
                           zFract="0.53147255"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.91033"
                           xFract="0.72129514"
                           y3="3.79376"
                           yFract="0.84585474"
                           z3="11.75468"
                           zFract="0.53083802"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.0608"
                           xFract="0.13693902"
                           y3="0.61357"
                           yFract="0.13680125"
                           z3="5.42469"
                           zFract="0.25168623"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36304"
                           xFract="0.13979942"
                           y3="2.85466"
                           yFract="0.63647349"
                           z3="5.50601"
                           zFract="0.24801994"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65319"
                           xFract="0.63665178"
                           y3="0.62682"
                           yFract="0.13975546"
                           z3="5.50635"
                           zFract="0.24803397"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93451"
                           xFract="0.63682602"
                           y3="2.85568"
                           yFract="0.63670091"
                           z3="5.66288"
                           zFract="0.24799458"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21088"
                           xFract="0.28558535"
                           y3="1.27714"
                           yFract="0.28475046"
                           z3="7.57453"
                           zFract="0.3486235"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51554"
                           xFract="0.28557729"
                           y3="3.54827"
                           yFract="0.79112042"
                           z3="7.73387"
                           zFract="0.34857867"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83126"
                           xFract="0.79230313"
                           y3="1.27604"
                           yFract="0.28450521"
                           z3="7.73636"
                           zFract="0.34869442"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10782"
                           xFract="0.78830856"
                           y3="3.53415"
                           yFract="0.78797223"
                           z3="7.76426"
                           zFract="0.34255507"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41564"
                           xFract="0.4415399"
                           y3="1.97009"
                           yFract="0.43925023"
                           z3="9.56587"
                           zFract="0.43788071"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.89132"
                           xFract="0.79965273"
                           y3="3.05514"
                           yFract="0.68117241"
                           z3="11.74279"
                           zFract="0.53156584"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.90493"
                           xFract="0.72045996"
                           y3="3.79188"
                           yFract="0.84543557"
                           z3="11.75589"
                           zFract="0.53091379"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06071"
                           xFract="0.13693606"
                           y3="0.61344"
                           yFract="0.13677226"
                           z3="5.42502"
                           zFract="0.25170227"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36277"
                           xFract="0.13975055"
                           y3="2.85463"
                           yFract="0.63646681"
                           z3="5.50598"
                           zFract="0.24801935"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6533"
                           xFract="0.63670081"
                           y3="0.62657"
                           yFract="0.13969972"
                           z3="5.50626"
                           zFract="0.24802982"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93433"
                           xFract="0.63683898"
                           y3="2.85525"
                           yFract="0.63660504"
                           z3="5.66272"
                           zFract="0.24798828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20999"
                           xFract="0.28544883"
                           y3="1.27682"
                           yFract="0.28467912"
                           z3="7.57454"
                           zFract="0.34862708"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51454"
                           xFract="0.28539285"
                           y3="3.54819"
                           yFract="0.79110258"
                           z3="7.73382"
                           zFract="0.34857933"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83052"
                           xFract="0.7921945"
                           y3="1.27573"
                           yFract="0.28443609"
                           z3="7.73597"
                           zFract="0.34867868"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1073"
                           xFract="0.7882258"
                           y3="3.53399"
                           yFract="0.78793655"
                           z3="7.7642"
                           zFract="0.34255401"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41435"
                           xFract="0.44131272"
                           y3="1.96989"
                           yFract="0.43920564"
                           z3="9.56604"
                           zFract="0.43789279"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.88942"
                           xFract="0.79936537"
                           y3="3.05442"
                           yFract="0.68101188"
                           z3="11.74341"
                           zFract="0.53160176"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.90268"
                           xFract="0.72016046"
                           y3="3.79066"
                           yFract="0.84516356"
                           z3="11.75632"
                           zFract="0.5309426"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06062"
                           xFract="0.13693421"
                           y3="0.6133"
                           yFract="0.13674105"
                           z3="5.42536"
                           zFract="0.25171879"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36249"
                           xFract="0.13970086"
                           y3="2.85459"
                           yFract="0.63645789"
                           z3="5.50594"
                           zFract="0.24801834"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65341"
                           xFract="0.63675207"
                           y3="0.6263"
                           yFract="0.13963952"
                           z3="5.50618"
                           zFract="0.24802618"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93414"
                           xFract="0.63685112"
                           y3="2.85481"
                           yFract="0.63650694"
                           z3="5.66255"
                           zFract="0.24798155"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20907"
                           xFract="0.28530761"
                           y3="1.27649"
                           yFract="0.28460554"
                           z3="7.57456"
                           zFract="0.34863122"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51352"
                           xFract="0.28520343"
                           y3="3.54812"
                           yFract="0.79108697"
                           z3="7.73377"
                           zFract="0.34858003"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82976"
                           xFract="0.79208422"
                           y3="1.2754"
                           yFract="0.28436251"
                           z3="7.73558"
                           zFract="0.34866304"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10677"
                           xFract="0.78814221"
                           y3="3.53382"
                           yFract="0.78789865"
                           z3="7.76414"
                           zFract="0.34255299"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41303"
                           xFract="0.44108196"
                           y3="1.96967"
                           yFract="0.43915659"
                           z3="9.56622"
                           zFract="0.43790545"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.88745"
                           xFract="0.79906781"
                           y3="3.05367"
                           yFract="0.68084466"
                           z3="11.74405"
                           zFract="0.53163887"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.90035"
                           xFract="0.71984994"
                           y3="3.7894"
                           yFract="0.84488263"
                           z3="11.75677"
                           zFract="0.53097264"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06064"
                           xFract="0.13695362"
                           y3="0.61316"
                           yFract="0.13670983"
                           z3="5.42566"
                           zFract="0.25173311"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36228"
                           xFract="0.13967581"
                           y3="2.85445"
                           yFract="0.63642667"
                           z3="5.50587"
                           zFract="0.24801588"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65337"
                           xFract="0.63676766"
                           y3="0.62609"
                           yFract="0.1395927"
                           z3="5.50602"
                           zFract="0.24801911"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93366"
                           xFract="0.63681385"
                           y3="2.85431"
                           yFract="0.63639546"
                           z3="5.66234"
                           zFract="0.24797386"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20834"
                           xFract="0.2851887"
                           y3="1.27629"
                           yFract="0.28456095"
                           z3="7.57473"
                           zFract="0.34864168"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51256"
                           xFract="0.28503338"
                           y3="3.54798"
                           yFract="0.79105576"
                           z3="7.73384"
                           zFract="0.34858634"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82896"
                           xFract="0.79195066"
                           y3="1.27521"
                           yFract="0.28432015"
                           z3="7.73524"
                           zFract="0.34864963"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1064"
                           xFract="0.78809067"
                           y3="3.53364"
                           yFract="0.78785852"
                           z3="7.7642"
                           zFract="0.34255719"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.41167"
                           xFract="0.44084125"
                           y3="1.96947"
                           yFract="0.439112"
                           z3="9.56621"
                           zFract="0.43790924"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.88559"
                           xFract="0.79883261"
                           y3="3.05255"
                           yFract="0.68059495"
                           z3="11.74459"
                           zFract="0.53167157"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.89817"
                           xFract="0.71951734"
                           y3="3.7886"
                           yFract="0.84470427"
                           z3="11.75714"
                           zFract="0.53099772"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06066"
                           xFract="0.13698526"
                           y3="0.61291"
                           yFract="0.13665409"
                           z3="5.42619"
                           zFract="0.25175846"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36191"
                           xFract="0.13963315"
                           y3="2.85419"
                           yFract="0.6363687"
                           z3="5.50575"
                           zFract="0.24801173"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65331"
                           xFract="0.63679715"
                           y3="0.62572"
                           yFract="0.1395102"
                           z3="5.50574"
                           zFract="0.24800669"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93284"
                           xFract="0.63675305"
                           y3="2.85343"
                           yFract="0.63619925"
                           z3="5.66197"
                           zFract="0.24796025"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20708"
                           xFract="0.28498397"
                           y3="1.27594"
                           yFract="0.28448291"
                           z3="7.57502"
                           zFract="0.34865957"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51091"
                           xFract="0.28473993"
                           y3="3.54775"
                           yFract="0.79100448"
                           z3="7.73397"
                           zFract="0.34859761"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82756"
                           xFract="0.79171887"
                           y3="1.27486"
                           yFract="0.28424212"
                           z3="7.73465"
                           zFract="0.34862644"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10576"
                           xFract="0.78800359"
                           y3="3.53331"
                           yFract="0.78778494"
                           z3="7.76431"
                           zFract="0.34256478"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40932"
                           xFract="0.44042579"
                           y3="1.96912"
                           yFract="0.43903396"
                           z3="9.5662"
                           zFract="0.43791613"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.88237"
                           xFract="0.79842666"
                           y3="3.0506"
                           yFract="0.68016017"
                           z3="11.74552"
                           zFract="0.53172797"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.8944"
                           xFract="0.71894064"
                           y3="3.78723"
                           yFract="0.84439881"
                           z3="11.75778"
                           zFract="0.53104106"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06076"
                           xFract="0.13702458"
                           y3="0.61273"
                           yFract="0.13661396"
                           z3="5.42627"
                           zFract="0.25176225"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36179"
                           xFract="0.13963772"
                           y3="2.85394"
                           yFract="0.63631296"
                           z3="5.50566"
                           zFract="0.24800825"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65299"
                           xFract="0.63675416"
                           y3="0.62555"
                           yFract="0.1394723"
                           z3="5.50559"
                           zFract="0.24800083"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93223"
                           xFract="0.63667066"
                           y3="2.85311"
                           yFract="0.63612791"
                           z3="5.66195"
                           zFract="0.24796161"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20673"
                           xFract="0.28491742"
                           y3="1.27593"
                           yFract="0.28448068"
                           z3="7.57537"
                           zFract="0.3486771"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5104"
                           xFract="0.28466466"
                           y3="3.54754"
                           yFract="0.79095766"
                           z3="7.73418"
                           zFract="0.34860933"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82683"
                           xFract="0.79157107"
                           y3="1.27492"
                           yFract="0.28425549"
                           z3="7.73454"
                           zFract="0.34862326"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10544"
                           xFract="0.78796505"
                           y3="3.5331"
                           yFract="0.78773812"
                           z3="7.76441"
                           zFract="0.34257076"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40825"
                           xFract="0.44024003"
                           y3="1.96893"
                           yFract="0.4389916"
                           z3="9.56586"
                           zFract="0.4379035"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.88098"
                           xFract="0.79821902"
                           y3="3.05005"
                           yFract="0.68003755"
                           z3="11.74587"
                           zFract="0.5317494"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.89276"
                           xFract="0.71872354"
                           y3="3.78633"
                           yFract="0.84419815"
                           z3="11.75799"
                           zFract="0.53105719"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06093"
                           xFract="0.13709299"
                           y3="0.61241"
                           yFract="0.13654261"
                           z3="5.42642"
                           zFract="0.25176936"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36157"
                           xFract="0.13964739"
                           y3="2.85347"
                           yFract="0.63620817"
                           z3="5.5055"
                           zFract="0.24800212"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65241"
                           xFract="0.63667757"
                           y3="0.62523"
                           yFract="0.13940095"
                           z3="5.50531"
                           zFract="0.24798984"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93113"
                           xFract="0.63652242"
                           y3="2.85253"
                           yFract="0.63599859"
                           z3="5.66191"
                           zFract="0.24796386"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20611"
                           xFract="0.28479867"
                           y3="1.27592"
                           yFract="0.28447845"
                           z3="7.5760"
                           zFract="0.34870861"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50946"
                           xFract="0.28452513"
                           y3="3.54716"
                           yFract="0.79087293"
                           z3="7.73456"
                           zFract="0.3486306"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82552"
                           xFract="0.7913056"
                           y3="1.27503"
                           yFract="0.28428002"
                           z3="7.73434"
                           zFract="0.34861743"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10486"
                           xFract="0.78789623"
                           y3="3.53271"
                           yFract="0.78765117"
                           z3="7.76458"
                           zFract="0.3425811"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40633"
                           xFract="0.43990549"
                           y3="1.9686"
                           yFract="0.43891802"
                           z3="9.56525"
                           zFract="0.43788083"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.87847"
                           xFract="0.79784371"
                           y3="3.04906"
                           yFract="0.67981682"
                           z3="11.74649"
                           zFract="0.53178753"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.8898"
                           xFract="0.71833343"
                           y3="3.78469"
                           yFract="0.8438325"
                           z3="11.75835"
                           zFract="0.53108545"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06097"
                           xFract="0.1371196"
                           y3="0.61224"
                           yFract="0.13650471"
                           z3="5.42645"
                           zFract="0.25177094"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36143"
                           xFract="0.13964364"
                           y3="2.85326"
                           yFract="0.63616135"
                           z3="5.50545"
                           zFract="0.24800052"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65206"
                           xFract="0.63662879"
                           y3="0.62506"
                           yFract="0.13936305"
                           z3="5.50521"
                           zFract="0.24798641"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93066"
                           xFract="0.63645488"
                           y3="2.85232"
                           yFract="0.63595177"
                           z3="5.66196"
                           zFract="0.24796793"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20586"
                           xFract="0.28475256"
                           y3="1.2759"
                           yFract="0.28447399"
                           z3="7.5763"
                           zFract="0.34872351"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50917"
                           xFract="0.2844835"
                           y3="3.54703"
                           yFract="0.79084395"
                           z3="7.73474"
                           zFract="0.34864014"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8250"
                           xFract="0.79119618"
                           y3="1.27511"
                           yFract="0.28429786"
                           z3="7.73428"
                           zFract="0.34861596"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10457"
                           xFract="0.78786127"
                           y3="3.53252"
                           yFract="0.7876088"
                           z3="7.76461"
                           zFract="0.34258367"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40544"
                           xFract="0.43974898"
                           y3="1.96846"
                           yFract="0.43888681"
                           z3="9.56495"
                           zFract="0.43786949"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.87737"
                           xFract="0.79771435"
                           y3="3.04831"
                           yFract="0.6796496"
                           z3="11.74672"
                           zFract="0.5318028"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.88853"
                           xFract="0.71813232"
                           y3="3.78429"
                           yFract="0.84374331"
                           z3="11.75848"
                           zFract="0.53109591"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06102"
                           xFract="0.13715148"
                           y3="0.61204"
                           yFract="0.13646012"
                           z3="5.42648"
                           zFract="0.25177255"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36127"
                           xFract="0.13964159"
                           y3="2.8530"
                           yFract="0.63610338"
                           z3="5.50539"
                           zFract="0.24799859"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65164"
                           xFract="0.63657202"
                           y3="0.62484"
                           yFract="0.139314"
                           z3="5.5051"
                           zFract="0.24798281"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9301"
                           xFract="0.63637327"
                           y3="2.85208"
                           yFract="0.63589826"
                           z3="5.66202"
                           zFract="0.24797277"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20556"
                           xFract="0.28469789"
                           y3="1.27587"
                           yFract="0.28446731"
                           z3="7.57665"
                           zFract="0.34874093"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50882"
                           xFract="0.28443361"
                           y3="3.54687"
                           yFract="0.79080827"
                           z3="7.73496"
                           zFract="0.34865179"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82438"
                           xFract="0.7910641"
                           y3="1.27522"
                           yFract="0.28432238"
                           z3="7.73422"
                           zFract="0.34861474"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10422"
                           xFract="0.78781804"
                           y3="3.5323"
                           yFract="0.78755975"
                           z3="7.76465"
                           zFract="0.34258694"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.40439"
                           xFract="0.43956264"
                           y3="1.96831"
                           yFract="0.43885336"
                           z3="9.56459"
                           zFract="0.4378558"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.87606"
                           xFract="0.79755993"
                           y3="3.04742"
                           yFract="0.67945116"
                           z3="11.7470"
                           zFract="0.53182127"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.8870"
                           xFract="0.71789095"
                           y3="3.7838"
                           yFract="0.84363406"
                           z3="11.75863"
                           zFract="0.53110822"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</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="1.06092"
                           xFract="0.13713659"
                           y3="0.6120"
                           yFract="0.1364512"
                           z3="5.42645"
                           zFract="0.25177149"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36116"
                           xFract="0.13962254"
                           y3="2.85298"
                           yFract="0.63609892"
                           z3="5.50544"
                           zFract="0.24800129"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65149"
                           xFract="0.63655413"
                           y3="0.62474"
                           yFract="0.1392917"
                           z3="5.50515"
                           zFract="0.24798576"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93007"
                           xFract="0.63636636"
                           y3="2.85209"
                           yFract="0.63590049"
                           z3="5.66211"
                           zFract="0.24797709"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20546"
                           xFract="0.28468411"
                           y3="1.27582"
                           yFract="0.28445616"
                           z3="7.57668"
                           zFract="0.34874272"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50888"
                           xFract="0.28443521"
                           y3="3.54696"
                           yFract="0.79082834"
                           z3="7.73497"
                           zFract="0.34865194"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82441"
                           xFract="0.7910699"
                           y3="1.27522"
                           yFract="0.28432238"
                           z3="7.73423"
                           zFract="0.34861513"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10412"
                           xFract="0.78780204"
                           y3="3.53227"
                           yFract="0.78755306"
                           z3="7.76457"
                           zFract="0.3425835"/>
                     <atom elementType="Cl"
                           id="a17"
                           x3="3.4042"
                           xFract="0.43952924"
                           y3="1.96828"
                           yFract="0.43884668"
                           z3="9.56458"
                           zFract="0.43785592"/>
                     <atom elementType="H"
                           id="a18"
                           x3="5.87584"
                           xFract="0.79753295"
                           y3="3.04728"
                           yFract="0.67941995"
                           z3="11.74701"
                           zFract="0.53182261"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.88674"
                           xFract="0.7178529"
                           y3="3.78369"
                           yFract="0.84360954"
                           z3="11.75861"
                           zFract="0.53110821"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" 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 a17" order="S"/>
                  </bondArray>
                  <formula concise="H2ClCu16">
                     <atomArray count="2 1 16" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1052.1890000000003</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="19">-0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="19">0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="19">0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="19">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-30.97485441</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-30.94882032</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-30.96617638</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.3798</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5747010E-05</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="1.06092"
                        xFract="0.13713659"
                        y3="0.6120"
                        yFract="0.1364512"
                        z3="5.42645"
                        zFract="0.25177149"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36116"
                        xFract="0.13962254"
                        y3="2.85298"
                        yFract="0.63609892"
                        z3="5.50544"
                        zFract="0.24800129"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65149"
                        xFract="0.63655413"
                        y3="0.62474"
                        yFract="0.1392917"
                        z3="5.50515"
                        zFract="0.24798576"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93007"
                        xFract="0.63636636"
                        y3="2.85209"
                        yFract="0.63590049"
                        z3="5.66211"
                        zFract="0.24797709"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.20546"
                        xFract="0.28468411"
                        y3="1.27582"
                        yFract="0.28445616"
                        z3="7.57668"
                        zFract="0.34874272"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50888"
                        xFract="0.28443521"
                        y3="3.54696"
                        yFract="0.79082834"
                        z3="7.73497"
                        zFract="0.34865194"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82441"
                        xFract="0.7910699"
                        y3="1.27522"
                        yFract="0.28432238"
                        z3="7.73423"
                        zFract="0.34861513"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10412"
                        xFract="0.78780204"
                        y3="3.53227"
                        yFract="0.78755306"
                        z3="7.76457"
                        zFract="0.3425835"/>
                  <atom elementType="Cl"
                        id="a17"
                        x3="3.4042"
                        xFract="0.43952924"
                        y3="1.96828"
                        yFract="0.43884668"
                        z3="9.56458"
                        zFract="0.43785592"/>
                  <atom elementType="H"
                        id="a18"
                        x3="5.87584"
                        xFract="0.79753295"
                        y3="3.04728"
                        yFract="0.67941995"
                        z3="11.74701"
                        zFract="0.53182261"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.88674"
                        xFract="0.7178529"
                        y3="3.78369"
                        yFract="0.84360954"
                        z3="11.75861"
                        zFract="0.53110821"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" 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 a17" order="S"/>
               </bondArray>
               <formula concise="H2ClCu16">
                  <atomArray count="2 1 16" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1052.1890000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
